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

C217H305N61O78P8S10 — CID 159181101

IUPAC4-[[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
SMILESCC(CC(=O)NCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1)C(C)C)C(=O)O.CC(CC(=O)O)C(=O)CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1)C(C)C.CC(CC(=O)O)C(=O)NCCOCCC(=O)N(C)CCN(C)C(=O)CCC(C)(C)SSCCOC(=O)N(C)CCCC(=O)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3O.CC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCCC(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)[C@@H]5O)cc2)C(C)C)C1=O
InChIInChI=1S/C57H79N15O20P2S2.C56H78N16O20P2S2.C56H76N16O19P2S2.C48H72N14O19P2S4/c1-30(2)42(69-39(75)13-8-6-5-7-12-35(73)31(3)21-40(76)77)36(74)22-33(11-9-19-61-56(60)81)53(80)68-34-17-15-32(16-18-34)23-85-57(82)70(4)20-10-14-41(78)90-48-46-38(89-55(48)72-29-67-44-50(59)63-27-65-52(44)72)25-87-94(84,96)92-47-45(79)37(24-86-93(83,95)91-46)88-54(47)71-28-66-43-49(58)62-26-64-51(43)71;1-29(2)40(69-37(74)11-6-5-7-17-60-38(75)20-30(3)54(79)80)34(73)21-32(10-8-18-61-55(59)81)51(78)68-33-15-13-31(14-16-33)22-85-56(82)70(4)19-9-12-39(76)90-46-44-36(89-53(46)72-28-67-42-48(58)63-26-65-50(42)72)24-87-94(84,96)92-45-43(77)35(23-86-93(83,95)91-44)88-52(45)71-27-66-41-47(57)62-25-64-49(41)71;1-29(2)40(68-37(74)11-6-5-7-19-70-38(75)20-30(3)52(70)79)34(73)21-32(10-8-17-60-55(59)80)51(78)67-33-15-13-31(14-16-33)22-84-56(81)69(4)18-9-12-39(76)89-46-44-36(88-54(46)72-28-66-42-48(58)62-26-64-50(42)72)24-86-93(83,95)91-45-43(77)35(23-85-92(82,94)90-44)87-53(45)71-27-65-41-47(57)61-25-63-49(41)71;1-27(20-32(65)66)44(69)51-12-17-73-16-10-31(64)59(5)15-14-58(4)30(63)9-11-48(2,3)87-86-19-18-74-47(70)60(6)13-7-8-33(67)79-39-37-29(78-46(39)62-26-57-35-41(50)53-24-55-43(35)62)22-76-83(72,85)81-38-36(68)28(21-75-82(71,84)80-37)77-45(38)61-25-56-34-40(49)52-23-54-42(34)61/h15-18,26-31,33,37-38,42,45-48,54-55,79H,5-14,19-25H2,1-4H3,(H,68,80)(H,69,75)(H,76,77)(H,83,95)(H,84,96)(H2,58,62,64)(H2,59,63,65)(H3,60,61,81);13-16,25-30,32,35-36,40,43-46,52-53,77H,5-12,17-24H2,1-4H3,(H,60,75)(H,68,78)(H,69,74)(H,79,80)(H,83,95)(H,84,96)(H2,57,62,64)(H2,58,63,65)(H3,59,61,81);13-16,25-30,32,35-36,40,43-46,53-54,77H,5-12,17-24H2,1-4H3,(H,67,78)(H,68,74)(H,82,94)(H,83,95)(H2,57,61,63)(H2,58,62,64)(H3,59,60,80);23-29,36-39,45-46,68H,7-22H2,1-6H3,(H,51,69)(H,65,66)(H,71,84)(H,72,85)(H2,49,52,54)(H2,50,53,55)/t31?,33-,37-,38-,42+,45-,46-,47-,48-,54-,55-,93?,94?;30?,32-,35-,36-,40+,43-,44-,45-,46-,52-,53-,93?,94?;30?,32-,35-,36-,40+,43-,44-,45-,46-,53-,54-,92?,93?;27?,28-,29-,36-,37-,38-,39-,45-,46-,82?,83?/m1111/s1
InChIKeyKMXBNNKGLCQTCD-SVSXEHIDSA-N
MW5584.64 g/mol
LogP9.98
Rot. Bonds112

About 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

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 (PubChem CID 159181101) has the molecular formula C217H305N61O78P8S10 and a molecular weight of 5584.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID159181101
Molecular FormulaC217H305N61O78P8S10
Molecular Weight5584.64 g/mol
Exact Mass5580.69
IUPAC Name4-[[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
SMILESCC(CC(=O)NCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1)C(C)C)C(=O)O.CC(CC(=O)O)C(=O)CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1)C(C)C.CC(CC(=O)O)C(=O)NCCOCCC(=O)N(C)CCN(C)C(=O)CCC(C)(C)SSCCOC(=O)N(C)CCCC(=O)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3O.CC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCCC(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)[C@@H]5O)cc2)C(C)C)C1=O
InChIInChI=1S/C57H79N15O20P2S2.C56H78N16O20P2S2.C56H76N16O19P2S2.C48H72N14O19P2S4/c1-30(2)42(69-39(75)13-8-6-5-7-12-35(73)31(3)21-40(76)77)36(74)22-33(11-9-19-61-56(60)81)53(80)68-34-17-15-32(16-18-34)23-85-57(82)70(4)20-10-14-41(78)90-48-46-38(89-55(48)72-29-67-44-50(59)63-27-65-52(44)72)25-87-94(84,96)92-47-45(79)37(24-86-93(83,95)91-46)88-54(47)71-28-66-43-49(58)62-26-64-51(43)71;1-29(2)40(69-37(74)11-6-5-7-17-60-38(75)20-30(3)54(79)80)34(73)21-32(10-8-18-61-55(59)81)51(78)68-33-15-13-31(14-16-33)22-85-56(82)70(4)19-9-12-39(76)90-46-44-36(89-53(46)72-28-67-42-48(58)63-26-65-50(42)72)24-87-94(84,96)92-45-43(77)35(23-86-93(83,95)91-44)88-52(45)71-27-66-41-47(57)62-25-64-49(41)71;1-29(2)40(68-37(74)11-6-5-7-19-70-38(75)20-30(3)52(70)79)34(73)21-32(10-8-17-60-55(59)80)51(78)67-33-15-13-31(14-16-33)22-84-56(81)69(4)18-9-12-39(76)89-46-44-36(88-54(46)72-28-66-42-48(58)62-26-64-50(42)72)24-86-93(83,95)91-45-43(77)35(23-85-92(82,94)90-44)87-53(45)71-27-65-41-47(57)61-25-63-49(41)71;1-27(20-32(65)66)44(69)51-12-17-73-16-10-31(64)59(5)15-14-58(4)30(63)9-11-48(2,3)87-86-19-18-74-47(70)60(6)13-7-8-33(67)79-39-37-29(78-46(39)62-26-57-35-41(50)53-24-55-43(35)62)22-76-83(72,85)81-38-36(68)28(21-75-82(71,84)80-37)77-45(38)61-25-56-34-40(49)52-23-54-42(34)61/h15-18,26-31,33,37-38,42,45-48,54-55,79H,5-14,19-25H2,1-4H3,(H,68,80)(H,69,75)(H,76,77)(H,83,95)(H,84,96)(H2,58,62,64)(H2,59,63,65)(H3,60,61,81);13-16,25-30,32,35-36,40,43-46,52-53,77H,5-12,17-24H2,1-4H3,(H,60,75)(H,68,78)(H,69,74)(H,79,80)(H,83,95)(H,84,96)(H2,57,62,64)(H2,58,63,65)(H3,59,61,81);13-16,25-30,32,35-36,40,43-46,53-54,77H,5-12,17-24H2,1-4H3,(H,67,78)(H,68,74)(H,82,94)(H,83,95)(H2,57,61,63)(H2,58,62,64)(H3,59,60,80);23-29,36-39,45-46,68H,7-22H2,1-6H3,(H,51,69)(H,65,66)(H,71,84)(H,72,85)(H2,49,52,54)(H2,50,53,55)/t31?,33-,37-,38-,42+,45-,46-,47-,48-,54-,55-,93?,94?;30?,32-,35-,36-,40+,43-,44-,45-,46-,52-,53-,93?,94?;30?,32-,35-,36-,40+,43-,44-,45-,46-,53-,54-,92?,93?;27?,28-,29-,36-,37-,38-,39-,45-,46-,82?,83?/m1111/s1
InChIKeyKMXBNNKGLCQTCD-SVSXEHIDSA-N
XLogP9.98
TPSA1907.01 Ų
H-Bond Donors37
H-Bond Acceptors117
Rotatable Bonds112
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005584.64
LogP ≤ 59.98
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 10117

Analyze 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 with MolForge

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Related Compounds

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
CID 159181102
[(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-[[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
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-[[(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-[[(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]-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-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
[(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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethyl carbonate
CID 162446281
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC(=O)NCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1)C(C)C)C(=O)O.CC(CC(=O)O)C(=O)CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1)C(C)C.CC(CC(=O)O)C(=O)NCCOCCC(=O)N(C)CCN(C)C(=O)CCC(C)(C)SSCCOC(=O)N(C)CCCC(=O)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3O.CC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCCC(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)[C@@H]5O)cc2)C(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is KMXBNNKGLCQTCD-SVSXEHIDSA-N. The full InChI is InChI=1S/C57H79N15O20P2S2.C56H78N16O20P2S2.C56H76N16O19P2S2.C48H72N14O19P2S4/c1-30(2)42(69-39(75)13-8-6-5-7-12-35(73)31(3)21-40(76)77)36(74)22-33(11-9-19-61-56(60)81)53(80)68-34-17-15-32(16-18-34)23-85-57(82)70(4)20-10-14-41(78)90-48-46-38(89-55(48)72-29-67-44-50(59)63-27-65-52(44)72)25-87-94(84,96)92-47-45(79)37(24-86-93(83,95)91-46)88-54(47)71-28-66-43-49(58)62-26-64-51(43)71;1-29(2)40(69-37(74)11-6-5-7-17-60-38(75)20-30(3)54(79)80)34(73)21-32(10-8-18-61-55(59)81)51(78)68-33-15-13-31(14-16-33)22-85-56(82)70(4)19-9-12-39(76)90-46-44-36(89-53(46)72-28-67-42-48(58)63-26-65-50(42)72)24-87-94(84,96)92-45-43(77)35(23-86-93(83,95)91-44)88-52(45)71-27-66-41-47(57)62-25-64-49(41)71;1-29(2)40(68-37(74)11-6-5-7-19-70-38(75)20-30(3)52(70)79)34(73)21-32(10-8-17-60-55(59)80)51(78)67-33-15-13-31(14-16-33)22-84-56(81)69(4)18-9-12-39(76)89-46-44-36(88-54(46)72-28-66-42-48(58)62-26-64-50(42)72)24-86-93(83,95)91-45-43(77)35(23-85-92(82,94)90-44)87-53(45)71-27-65-41-47(57)61-25-63-49(41)71;1-27(20-32(65)66)44(69)51-12-17-73-16-10-31(64)59(5)15-14-58(4)30(63)9-11-48(2,3)87-86-19-18-74-47(70)60(6)13-7-8-33(67)79-39-37-29(78-46(39)62-26-57-35-41(50)53-24-55-43(35)62)22-76-83(72,85)81-38-36(68)28(21-75-82(71,84)80-37)77-45(38)61-25-56-34-40(49)52-23-54-42(34)61/h15-18,26-31,33,37-38,42,45-48,54-55,79H,5-14,19-25H2,1-4H3,(H,68,80)(H,69,75)(H,76,77)(H,83,95)(H,84,96)(H2,58,62,64)(H2,59,63,65)(H3,60,61,81);13-16,25-30,32,35-36,40,43-46,52-53,77H,5-12,17-24H2,1-4H3,(H,60,75)(H,68,78)(H,69,74)(H,79,80)(H,83,95)(H,84,96)(H2,57,62,64)(H2,58,63,65)(H3,59,61,81);13-16,25-30,32,35-36,40,43-46,53-54,77H,5-12,17-24H2,1-4H3,(H,67,78)(H,68,74)(H,82,94)(H,83,95)(H2,57,61,63)(H2,58,62,64)(H3,59,60,80);23-29,36-39,45-46,68H,7-22H2,1-6H3,(H,51,69)(H,65,66)(H,71,84)(H,72,85)(H2,49,52,54)(H2,50,53,55)/t31?,33-,37-,38-,42+,45-,46-,47-,48-,54-,55-,93?,94?;30?,32-,35-,36-,40+,43-,44-,45-,46-,52-,53-,93?,94?;30?,32-,35-,36-,40+,43-,44-,45-,46-,53-,54-,92?,93?;27?,28-,29-,36-,37-,38-,39-,45-,46-,82?,83?/m1111/s1.
What are the key properties of 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?
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 has a molecular weight of 5584.64 g/mol, XLogP of 9.98, 112 rotatable bonds, 37 hydrogen bond donors, and 117 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159181101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).