[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate

C272H320F22N74O88P10S10 — CID 158358951

IUPAC[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)[C@H](CC(=O)CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCNc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1
InChIInChI=1S/C60H67F8N13O19P2S2.C59H66F8N14O19P2S2.C52H63F2N15O17P2S2.C51H62F2N16O17P2S2.C50H62F2N16O16P2S2/c1-27(2)33(16-32(82)9-12-91-13-10-39(84)98-52-44(65)42(63)41(62)43(64)45(52)66)56(86)78-34(4-3-11-71-59(70)87)36(83)14-28-5-7-29(8-6-28)19-93-60(88)79-18-30(61)15-31(79)20-92-40(85)17-35-48-54(74-23-72-35)80(25-76-48)57-46(67)50-37(96-57)21-94-102(90,104)100-51-38(22-95-101(89,103)99-50)97-58(47(51)68)81-26-77-49-53(69)73-24-75-55(49)81;1-26(2)45(77-36(84)9-12-91-13-10-37(85)98-50-41(64)39(62)38(61)40(63)42(50)65)33(83)15-29(4-3-11-70-57(69)86)32(82)14-27-5-7-28(8-6-27)18-93-59(88)79-17-30(60)16-31(79)19-92-58(87)78-52-47-54(74-23-72-52)81(25-76-47)56-44(67)49-35(97-56)21-95-101(89,103)99-48-34(20-94-102(90,104)100-49)96-55(43(48)66)80-24-75-46-51(68)71-22-73-53(46)80;1-26(2)40(66-35(72)13-16-67-36(73)11-12-37(67)74)32(71)17-28(5-3-14-57-51(56)76)48(75)65-29-9-7-27(8-10-29)19-80-52(77)58-15-4-6-30(70)18-31-41-46(61-22-59-31)68(24-63-41)49-38(53)43-33(83-49)20-81-88(79,90)86-44-34(21-82-87(78,89)85-43)84-50(39(44)54)69-25-64-42-45(55)60-23-62-47(42)69;1-25(2)38(65-33(72)13-16-67-34(73)11-12-35(67)74)29(70)17-27(5-3-14-56-50(55)76)47(75)64-28-9-7-26(8-10-28)18-80-51(77)57-15-4-6-32(71)66-44-40-46(61-22-59-44)69(24-63-40)49-37(53)42-31(84-49)20-82-87(78,89)85-41-30(19-81-88(79,90)86-42)83-48(36(41)52)68-23-62-39-43(54)58-21-60-45(39)68;1-25(2)37(65-32(70)12-16-66-33(71)10-11-34(66)72)29(69)17-27(5-3-13-56-49(54)74)46(73)64-28-8-6-26(7-9-28)18-78-50(75)57-15-4-14-55-43-39-45(61-22-59-43)68(24-63-39)48-36(52)41-31(82-48)20-80-85(76,87)83-40-30(19-79-86(77,88)84-41)81-47(35(40)51)67-23-62-38-42(53)58-21-60-44(38)67/h5-8,23-27,30-31,33-34,37-38,46-47,50-51,57-58H,3-4,9-22H2,1-2H3,(H,78,86)(H,89,103)(H,90,104)(H2,69,73,75)(H3,70,71,87);5-8,22-26,29-31,34-35,43-45,48-49,55-56H,3-4,9-21H2,1-2H3,(H,77,84)(H,89,103)(H,90,104)(H2,68,71,73)(H3,69,70,86)(H,72,74,78,87);7-12,22-26,28,33-34,38-40,43-44,49-50H,3-6,13-21H2,1-2H3,(H,58,77)(H,65,75)(H,66,72)(H,78,89)(H,79,90)(H2,55,60,62)(H3,56,57,76);7-12,21-25,27,30-31,36-38,41-42,48-49H,3-6,13-20H2,1-2H3,(H,57,77)(H,64,75)(H,65,72)(H,78,89)(H,79,90)(H2,54,58,60)(H3,55,56,76)(H,59,61,66,71);6-11,21-25,27,30-31,35-37,40-41,47-48H,3-5,12-20H2,1-2H3,(H,57,75)(H,64,73)(H,65,70)(H,76,87)(H,77,88)(H2,53,58,60)(H3,54,56,74)(H,55,59,61)/t30-,31-,33-,34-,37+,38+,46+,47+,50+,51+,57+,58+,101?,102?;29-,30+,31+,34-,35-,43-,44-,45+,48-,49-,55-,56-,101?,102?;28-,33-,34-,38-,39-,40+,43-,44-,49-,50-,87?,88?;27-,30-,31-,36-,37-,38+,41-,42-,48-,49-,87?,88?;27-,30-,31-,35-,36-,37+,40-,41-,47-,48-,85?,86?/m01111/s1
InChIKeyGTFRCCXHURJKEV-KGGSZKDRSA-N
MW7082.35 g/mol
LogP18.00
Rot. Bonds123

About [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate

[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 158358951) has the molecular formula C272H320F22N74O88P10S10 and a molecular weight of 7082.35 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID158358951
Molecular FormulaC272H320F22N74O88P10S10
Molecular Weight7082.35 g/mol
Exact Mass7077.71
IUPAC Name[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)[C@H](CC(=O)CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCNc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1
InChIInChI=1S/C60H67F8N13O19P2S2.C59H66F8N14O19P2S2.C52H63F2N15O17P2S2.C51H62F2N16O17P2S2.C50H62F2N16O16P2S2/c1-27(2)33(16-32(82)9-12-91-13-10-39(84)98-52-44(65)42(63)41(62)43(64)45(52)66)56(86)78-34(4-3-11-71-59(70)87)36(83)14-28-5-7-29(8-6-28)19-93-60(88)79-18-30(61)15-31(79)20-92-40(85)17-35-48-54(74-23-72-35)80(25-76-48)57-46(67)50-37(96-57)21-94-102(90,104)100-51-38(22-95-101(89,103)99-50)97-58(47(51)68)81-26-77-49-53(69)73-24-75-55(49)81;1-26(2)45(77-36(84)9-12-91-13-10-37(85)98-50-41(64)39(62)38(61)40(63)42(50)65)33(83)15-29(4-3-11-70-57(69)86)32(82)14-27-5-7-28(8-6-27)18-93-59(88)79-17-30(60)16-31(79)19-92-58(87)78-52-47-54(74-23-72-52)81(25-76-47)56-44(67)49-35(97-56)21-95-101(89,103)99-48-34(20-94-102(90,104)100-49)96-55(43(48)66)80-24-75-46-51(68)71-22-73-53(46)80;1-26(2)40(66-35(72)13-16-67-36(73)11-12-37(67)74)32(71)17-28(5-3-14-57-51(56)76)48(75)65-29-9-7-27(8-10-29)19-80-52(77)58-15-4-6-30(70)18-31-41-46(61-22-59-31)68(24-63-41)49-38(53)43-33(83-49)20-81-88(79,90)86-44-34(21-82-87(78,89)85-43)84-50(39(44)54)69-25-64-42-45(55)60-23-62-47(42)69;1-25(2)38(65-33(72)13-16-67-34(73)11-12-35(67)74)29(70)17-27(5-3-14-56-50(55)76)47(75)64-28-9-7-26(8-10-28)18-80-51(77)57-15-4-6-32(71)66-44-40-46(61-22-59-44)69(24-63-40)49-37(53)42-31(84-49)20-82-87(78,89)85-41-30(19-81-88(79,90)86-42)83-48(36(41)52)68-23-62-39-43(54)58-21-60-45(39)68;1-25(2)37(65-32(70)12-16-66-33(71)10-11-34(66)72)29(69)17-27(5-3-13-56-49(54)74)46(73)64-28-8-6-26(7-9-28)18-78-50(75)57-15-4-14-55-43-39-45(61-22-59-43)68(24-63-39)48-36(52)41-31(82-48)20-80-85(76,87)83-40-30(19-79-86(77,88)84-41)81-47(35(40)51)67-23-62-38-42(53)58-21-60-44(38)67/h5-8,23-27,30-31,33-34,37-38,46-47,50-51,57-58H,3-4,9-22H2,1-2H3,(H,78,86)(H,89,103)(H,90,104)(H2,69,73,75)(H3,70,71,87);5-8,22-26,29-31,34-35,43-45,48-49,55-56H,3-4,9-21H2,1-2H3,(H,77,84)(H,89,103)(H,90,104)(H2,68,71,73)(H3,69,70,86)(H,72,74,78,87);7-12,22-26,28,33-34,38-40,43-44,49-50H,3-6,13-21H2,1-2H3,(H,58,77)(H,65,75)(H,66,72)(H,78,89)(H,79,90)(H2,55,60,62)(H3,56,57,76);7-12,21-25,27,30-31,36-38,41-42,48-49H,3-6,13-20H2,1-2H3,(H,57,77)(H,64,75)(H,65,72)(H,78,89)(H,79,90)(H2,54,58,60)(H3,55,56,76)(H,59,61,66,71);6-11,21-25,27,30-31,35-37,40-41,47-48H,3-5,12-20H2,1-2H3,(H,57,75)(H,64,73)(H,65,70)(H,76,87)(H,77,88)(H2,53,58,60)(H3,54,56,74)(H,55,59,61)/t30-,31-,33-,34-,37+,38+,46+,47+,50+,51+,57+,58+,101?,102?;29-,30+,31+,34-,35-,43-,44-,45+,48-,49-,55-,56-,101?,102?;28-,33-,34-,38-,39-,40+,43-,44-,49-,50-,87?,88?;27-,30-,31-,36-,37-,38+,41-,42-,48-,49-,87?,88?;27-,30-,31-,35-,36-,37+,40-,41-,47-,48-,85?,86?/m01111/s1
InChIKeyGTFRCCXHURJKEV-KGGSZKDRSA-N
XLogP18.00
TPSA2150.13 Ų
H-Bond Donors39
H-Bond Acceptors134
Rotatable Bonds123
Heavy Atoms476
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007082.35
LogP ≤ 518.00
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 10134

Analyze [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate
CID 159380001
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate
CID 158155652
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate
CID 157059414
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate
CID 161160063
4-[[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
CID 157400879
[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate
CID 162216259
4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid
CID 158494869
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate
CID 157080356
4-[[(5S)-5-[[(3S)-1-[4-[[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]amino]-3-methyl-4-oxobutanoic acid;[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] (2R)-1-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;4-[[3-[[(3S,6R)-6-[[4-[[2-[(2R)-2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;4-[[3-[[(3S,6R)-6-[[4-[[2-[(2R)-2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid
CID 159664312
[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate
CID 159400186
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]carbamate
CID 137257419
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate
CID 159345794

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate (CID 158358951) is [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)[C@H](CC(=O)CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCNc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.CC(C)[C@H](NC(=O)CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1.
What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is GTFRCCXHURJKEV-KGGSZKDRSA-N. The full InChI is InChI=1S/C60H67F8N13O19P2S2.C59H66F8N14O19P2S2.C52H63F2N15O17P2S2.C51H62F2N16O17P2S2.C50H62F2N16O16P2S2/c1-27(2)33(16-32(82)9-12-91-13-10-39(84)98-52-44(65)42(63)41(62)43(64)45(52)66)56(86)78-34(4-3-11-71-59(70)87)36(83)14-28-5-7-29(8-6-28)19-93-60(88)79-18-30(61)15-31(79)20-92-40(85)17-35-48-54(74-23-72-35)80(25-76-48)57-46(67)50-37(96-57)21-94-102(90,104)100-51-38(22-95-101(89,103)99-50)97-58(47(51)68)81-26-77-49-53(69)73-24-75-55(49)81;1-26(2)45(77-36(84)9-12-91-13-10-37(85)98-50-41(64)39(62)38(61)40(63)42(50)65)33(83)15-29(4-3-11-70-57(69)86)32(82)14-27-5-7-28(8-6-27)18-93-59(88)79-17-30(60)16-31(79)19-92-58(87)78-52-47-54(74-23-72-52)81(25-76-47)56-44(67)49-35(97-56)21-95-101(89,103)99-48-34(20-94-102(90,104)100-49)96-55(43(48)66)80-24-75-46-51(68)71-22-73-53(46)80;1-26(2)40(66-35(72)13-16-67-36(73)11-12-37(67)74)32(71)17-28(5-3-14-57-51(56)76)48(75)65-29-9-7-27(8-10-29)19-80-52(77)58-15-4-6-30(70)18-31-41-46(61-22-59-31)68(24-63-41)49-38(53)43-33(83-49)20-81-88(79,90)86-44-34(21-82-87(78,89)85-43)84-50(39(44)54)69-25-64-42-45(55)60-23-62-47(42)69;1-25(2)38(65-33(72)13-16-67-34(73)11-12-35(67)74)29(70)17-27(5-3-14-56-50(55)76)47(75)64-28-9-7-26(8-10-28)18-80-51(77)57-15-4-6-32(71)66-44-40-46(61-22-59-44)69(24-63-40)49-37(53)42-31(84-49)20-82-87(78,89)85-41-30(19-81-88(79,90)86-42)83-48(36(41)52)68-23-62-39-43(54)58-21-60-45(39)68;1-25(2)37(65-32(70)12-16-66-33(71)10-11-34(66)72)29(69)17-27(5-3-13-56-49(54)74)46(73)64-28-8-6-26(7-9-28)18-78-50(75)57-15-4-14-55-43-39-45(61-22-59-43)68(24-63-39)48-36(52)41-31(82-48)20-80-85(76,87)83-40-30(19-79-86(77,88)84-41)81-47(35(40)51)67-23-62-38-42(53)58-21-60-44(38)67/h5-8,23-27,30-31,33-34,37-38,46-47,50-51,57-58H,3-4,9-22H2,1-2H3,(H,78,86)(H,89,103)(H,90,104)(H2,69,73,75)(H3,70,71,87);5-8,22-26,29-31,34-35,43-45,48-49,55-56H,3-4,9-21H2,1-2H3,(H,77,84)(H,89,103)(H,90,104)(H2,68,71,73)(H3,69,70,86)(H,72,74,78,87);7-12,22-26,28,33-34,38-40,43-44,49-50H,3-6,13-21H2,1-2H3,(H,58,77)(H,65,75)(H,66,72)(H,78,89)(H,79,90)(H2,55,60,62)(H3,56,57,76);7-12,21-25,27,30-31,36-38,41-42,48-49H,3-6,13-20H2,1-2H3,(H,57,77)(H,64,75)(H,65,72)(H,78,89)(H,79,90)(H2,54,58,60)(H3,55,56,76)(H,59,61,66,71);6-11,21-25,27,30-31,35-37,40-41,47-48H,3-5,12-20H2,1-2H3,(H,57,75)(H,64,73)(H,65,70)(H,76,87)(H,77,88)(H2,53,58,60)(H3,54,56,74)(H,55,59,61)/t30-,31-,33-,34-,37+,38+,46+,47+,50+,51+,57+,58+,101?,102?;29-,30+,31+,34-,35-,43-,44-,45+,48-,49-,55-,56-,101?,102?;28-,33-,34-,38-,39-,40+,43-,44-,49-,50-,87?,88?;27-,30-,31-,36-,37-,38+,41-,42-,48-,49-,87?,88?;27-,30-,31-,35-,36-,37+,40-,41-,47-,48-,85?,86?/m01111/s1.
What are the key properties of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate?
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 7082.35 g/mol, XLogP of 18.00, 123 rotatable bonds, 39 hydrogen bond donors, and 134 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-6-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl (2S,4S)-2-[[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]acetyl]oxymethyl]-4-fluoropyrrolidine-1-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]propyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]-4-oxopentyl]carbamate;[4-[(3R,6S)-3-[3-(carbamoylamino)propyl]-7-methyl-2,5-dioxo-6-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propanoylamino]octyl]phenyl]methyl (2S,4S)-2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 158358951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).