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

C218H284F4N66O80P8S8 — CID 159664312

IUPAC4-[[(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
SMILESCC(CC(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)N2CCC[C@@H]2C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1)C(C)C)C(=O)O.CC(CC(=O)O)C(=O)NCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCOC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)cc1)C(C)C.CC(CC(=O)O)C(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)N2CCC[C@@H]2C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1)C(C)C.CC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCC(=O)N3CCC[C@@H]3C(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)cc2)C(C)C)C1=O
InChIInChI=1S/2C55H72FN17O20P2S2.C55H70FN17O19P2S2.C53H70FN15O21P2S2/c1-26(2)39(70-35(75)12-14-60-49(79)27(3)16-37(77)78)32(74)17-29(6-4-13-61-54(59)82)50(80)69-30-10-8-28(9-11-30)19-86-55(83)62-18-36(76)71-15-5-7-31(71)53(81)91-44-43-34(90-52(44)73-25-68-41-46(58)64-23-66-48(41)73)21-88-94(84,96)92-42-33(20-87-95(85,97)93-43)89-51(38(42)56)72-24-67-40-45(57)63-22-65-47(40)72;1-26(2)39(70-35(75)12-14-60-36(76)16-27(3)52(79)80)32(74)17-29(6-4-13-61-54(59)82)49(78)69-30-10-8-28(9-11-30)19-86-55(83)62-18-37(77)71-15-5-7-31(71)53(81)91-44-43-34(90-51(44)73-25-68-41-46(58)64-23-66-48(41)73)21-88-94(84,96)92-42-33(20-87-95(85,97)93-43)89-50(38(42)56)72-24-67-40-45(57)63-22-65-47(40)72;1-26(2)39(69-35(75)12-15-71-36(76)16-27(3)50(71)79)32(74)17-29(6-4-13-60-54(59)81)49(78)68-30-10-8-28(9-11-30)19-85-55(82)61-18-37(77)70-14-5-7-31(70)53(80)90-44-43-34(89-52(44)73-25-67-41-46(58)63-23-65-48(41)73)21-87-93(83,95)91-42-33(20-86-94(84,96)92-43)88-51(38(42)56)72-24-66-40-45(57)62-22-64-47(40)72;1-25(2)30(18-29(70)11-13-58-45(74)26(3)16-35(72)73)46(75)64-31(6-5-12-59-51(57)77)32(71)17-27-7-9-28(10-8-27)19-83-52(78)67(4)14-15-82-53(79)88-41-40-34(87-49(41)69-24-63-38-44(69)65-50(56)66-47(38)76)21-85-91(80,93)89-39-33(20-84-92(81,94)90-40)86-48(36(39)54)68-23-62-37-42(55)60-22-61-43(37)68/h8-11,22-27,29,31,33-34,38-39,42-44,51-52H,4-7,12-21H2,1-3H3,(H,60,79)(H,62,83)(H,69,80)(H,70,75)(H,77,78)(H,84,96)(H,85,97)(H2,57,63,65)(H2,58,64,66)(H3,59,61,82);8-11,22-27,29,31,33-34,38-39,42-44,50-51H,4-7,12-21H2,1-3H3,(H,60,76)(H,62,83)(H,69,78)(H,70,75)(H,79,80)(H,84,96)(H,85,97)(H2,57,63,65)(H2,58,64,66)(H3,59,61,82);8-11,22-27,29,31,33-34,38-39,42-44,51-52H,4-7,12-21H2,1-3H3,(H,61,82)(H,68,78)(H,69,75)(H,83,95)(H,84,96)(H2,57,62,64)(H2,58,63,65)(H3,59,60,81);7-10,22-26,30-31,33-34,36,39-41,48-49H,5-6,11-21H2,1-4H3,(H,58,74)(H,64,75)(H,72,73)(H,80,93)(H,81,94)(H2,55,60,61)(H3,57,59,77)(H3,56,65,66,76)/t27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,51-,52-,94?,95?;27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,50-,51-,94?,95?;27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,51-,52-,93?,94?;26?,30-,31-,33+,34+,36+,39+,40+,41+,48+,49+,91?,92?/m1110/s1
InChIKeyMTEZPQBMKRVELE-ZJQZGSNYSA-N
MW5689.37 g/mol
LogP4.47
Rot. Bonds98

About 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

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 (PubChem CID 159664312) has the molecular formula C218H284F4N66O80P8S8 and a molecular weight of 5689.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID159664312
Molecular FormulaC218H284F4N66O80P8S8
Molecular Weight5689.37 g/mol
Exact Mass5685.58
IUPAC Name4-[[(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
SMILESCC(CC(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)N2CCC[C@@H]2C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1)C(C)C)C(=O)O.CC(CC(=O)O)C(=O)NCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCOC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)cc1)C(C)C.CC(CC(=O)O)C(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)N2CCC[C@@H]2C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1)C(C)C.CC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCC(=O)N3CCC[C@@H]3C(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)cc2)C(C)C)C1=O
InChIInChI=1S/2C55H72FN17O20P2S2.C55H70FN17O19P2S2.C53H70FN15O21P2S2/c1-26(2)39(70-35(75)12-14-60-49(79)27(3)16-37(77)78)32(74)17-29(6-4-13-61-54(59)82)50(80)69-30-10-8-28(9-11-30)19-86-55(83)62-18-36(76)71-15-5-7-31(71)53(81)91-44-43-34(90-52(44)73-25-68-41-46(58)64-23-66-48(41)73)21-88-94(84,96)92-42-33(20-87-95(85,97)93-43)89-51(38(42)56)72-24-67-40-45(57)63-22-65-47(40)72;1-26(2)39(70-35(75)12-14-60-36(76)16-27(3)52(79)80)32(74)17-29(6-4-13-61-54(59)82)49(78)69-30-10-8-28(9-11-30)19-86-55(83)62-18-37(77)71-15-5-7-31(71)53(81)91-44-43-34(90-51(44)73-25-68-41-46(58)64-23-66-48(41)73)21-88-94(84,96)92-42-33(20-87-95(85,97)93-43)89-50(38(42)56)72-24-67-40-45(57)63-22-65-47(40)72;1-26(2)39(69-35(75)12-15-71-36(76)16-27(3)50(71)79)32(74)17-29(6-4-13-60-54(59)81)49(78)68-30-10-8-28(9-11-30)19-85-55(82)61-18-37(77)70-14-5-7-31(70)53(80)90-44-43-34(89-52(44)73-25-67-41-46(58)63-23-65-48(41)73)21-87-93(83,95)91-42-33(20-86-94(84,96)92-43)88-51(38(42)56)72-24-66-40-45(57)62-22-64-47(40)72;1-25(2)30(18-29(70)11-13-58-45(74)26(3)16-35(72)73)46(75)64-31(6-5-12-59-51(57)77)32(71)17-27-7-9-28(10-8-27)19-83-52(78)67(4)14-15-82-53(79)88-41-40-34(87-49(41)69-24-63-38-44(69)65-50(56)66-47(38)76)21-85-91(80,93)89-39-33(20-84-92(81,94)90-40)86-48(36(39)54)68-23-62-37-42(55)60-22-61-43(37)68/h8-11,22-27,29,31,33-34,38-39,42-44,51-52H,4-7,12-21H2,1-3H3,(H,60,79)(H,62,83)(H,69,80)(H,70,75)(H,77,78)(H,84,96)(H,85,97)(H2,57,63,65)(H2,58,64,66)(H3,59,61,82);8-11,22-27,29,31,33-34,38-39,42-44,50-51H,4-7,12-21H2,1-3H3,(H,60,76)(H,62,83)(H,69,78)(H,70,75)(H,79,80)(H,84,96)(H,85,97)(H2,57,63,65)(H2,58,64,66)(H3,59,61,82);8-11,22-27,29,31,33-34,38-39,42-44,51-52H,4-7,12-21H2,1-3H3,(H,61,82)(H,68,78)(H,69,75)(H,83,95)(H,84,96)(H2,57,62,64)(H2,58,63,65)(H3,59,60,81);7-10,22-26,30-31,33-34,36,39-41,48-49H,5-6,11-21H2,1-4H3,(H,58,74)(H,64,75)(H,72,73)(H,80,93)(H,81,94)(H2,55,60,61)(H3,57,59,77)(H3,56,65,66,76)/t27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,51-,52-,94?,95?;27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,50-,51-,94?,95?;27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,51-,52-,93?,94?;26?,30-,31-,33+,34+,36+,39+,40+,41+,48+,49+,91?,92?/m1110/s1
InChIKeyMTEZPQBMKRVELE-ZJQZGSNYSA-N
XLogP4.47
TPSA2023.13 Ų
H-Bond Donors41
H-Bond Acceptors116
Rotatable Bonds98
Heavy Atoms384
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005689.37
LogP ≤ 54.47
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 10116

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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
[(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-[[(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-[[(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-[[6-[[(3S,6R)-6-[[4-[[[4-[[(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]oxy]-4-oxobutyl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-2-methyl-4-oxobutanoic acid;[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]butanoate;4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid;11-[[(3S,6R)-6-[[4-[[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-methyl-4,11-dioxoundecanoic acid
CID 159181101
4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
CID 161293655
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,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
[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-[[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)N2CCC[C@@H]2C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1)C(C)C)C(=O)O.CC(CC(=O)O)C(=O)NCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCOC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)cc1)C(C)C.CC(CC(=O)O)C(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)N2CCC[C@@H]2C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1)C(C)C.CC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCC(=O)N3CCC[C@@H]3C(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)cc2)C(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is MTEZPQBMKRVELE-ZJQZGSNYSA-N. The full InChI is InChI=1S/2C55H72FN17O20P2S2.C55H70FN17O19P2S2.C53H70FN15O21P2S2/c1-26(2)39(70-35(75)12-14-60-49(79)27(3)16-37(77)78)32(74)17-29(6-4-13-61-54(59)82)50(80)69-30-10-8-28(9-11-30)19-86-55(83)62-18-36(76)71-15-5-7-31(71)53(81)91-44-43-34(90-52(44)73-25-68-41-46(58)64-23-66-48(41)73)21-88-94(84,96)92-42-33(20-87-95(85,97)93-43)89-51(38(42)56)72-24-67-40-45(57)63-22-65-47(40)72;1-26(2)39(70-35(75)12-14-60-36(76)16-27(3)52(79)80)32(74)17-29(6-4-13-61-54(59)82)49(78)69-30-10-8-28(9-11-30)19-86-55(83)62-18-37(77)71-15-5-7-31(71)53(81)91-44-43-34(90-51(44)73-25-68-41-46(58)64-23-66-48(41)73)21-88-94(84,96)92-42-33(20-87-95(85,97)93-43)89-50(38(42)56)72-24-67-40-45(57)63-22-65-47(40)72;1-26(2)39(69-35(75)12-15-71-36(76)16-27(3)50(71)79)32(74)17-29(6-4-13-60-54(59)81)49(78)68-30-10-8-28(9-11-30)19-85-55(82)61-18-37(77)70-14-5-7-31(70)53(80)90-44-43-34(89-52(44)73-25-67-41-46(58)63-23-65-48(41)73)21-87-93(83,95)91-42-33(20-86-94(84,96)92-43)88-51(38(42)56)72-24-66-40-45(57)62-22-64-47(40)72;1-25(2)30(18-29(70)11-13-58-45(74)26(3)16-35(72)73)46(75)64-31(6-5-12-59-51(57)77)32(71)17-27-7-9-28(10-8-27)19-83-52(78)67(4)14-15-82-53(79)88-41-40-34(87-49(41)69-24-63-38-44(69)65-50(56)66-47(38)76)21-85-91(80,93)89-39-33(20-84-92(81,94)90-40)86-48(36(39)54)68-23-62-37-42(55)60-22-61-43(37)68/h8-11,22-27,29,31,33-34,38-39,42-44,51-52H,4-7,12-21H2,1-3H3,(H,60,79)(H,62,83)(H,69,80)(H,70,75)(H,77,78)(H,84,96)(H,85,97)(H2,57,63,65)(H2,58,64,66)(H3,59,61,82);8-11,22-27,29,31,33-34,38-39,42-44,50-51H,4-7,12-21H2,1-3H3,(H,60,76)(H,62,83)(H,69,78)(H,70,75)(H,79,80)(H,84,96)(H,85,97)(H2,57,63,65)(H2,58,64,66)(H3,59,61,82);8-11,22-27,29,31,33-34,38-39,42-44,51-52H,4-7,12-21H2,1-3H3,(H,61,82)(H,68,78)(H,69,75)(H,83,95)(H,84,96)(H2,57,62,64)(H2,58,63,65)(H3,59,60,81);7-10,22-26,30-31,33-34,36,39-41,48-49H,5-6,11-21H2,1-4H3,(H,58,74)(H,64,75)(H,72,73)(H,80,93)(H,81,94)(H2,55,60,61)(H3,57,59,77)(H3,56,65,66,76)/t27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,51-,52-,94?,95?;27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,50-,51-,94?,95?;27?,29-,31-,33-,34-,38-,39+,42-,43-,44-,51-,52-,93?,94?;26?,30-,31-,33+,34+,36+,39+,40+,41+,48+,49+,91?,92?/m1110/s1.
What are the key properties of 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?
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 has a molecular weight of 5689.37 g/mol, XLogP of 4.47, 98 rotatable bonds, 41 hydrogen bond donors, and 116 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159664312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).