[(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

C51H64N16O20P2S2 — CID 162216259

About [(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

[(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 (PubChem CID 162216259) has the molecular formula C51H64N16O20P2S2 and a molecular weight of 1347.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 162216259
• Molecular Formula: C51H64N16O20P2S2
• Molecular Weight: 1347.25 g/mol
• Exact Mass: 1346.34
• IUPAC Name: [(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
• SMILES: CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(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](OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1
• InChI: InChI=1S/C51H64N16O20P2S2/c1-25(2)35(63-32(69)12-14-65-33(70)10-11-34(65)71)29(68)17-27(5-4-13-55-49(54)74)46(73)62-28-8-6-26(7-9-28)18-80-50(75)64(3)15-16-79-51(76)85-41-39-31(84-48(41)67-24-61-37-43(53)57-22-59-45(37)67)20-82-89(78,91)87-40-38(72)30(19-81-88(77,90)86-39)83-47(40)66-23-60-36-42(52)56-21-58-44(36)66/h6-11,21-25,27,30-31,35,38-41,47-48,72H,4-5,12-20H2,1-3H3,(H,62,73)(H,63,69)(H,77,90)(H,78,91)(H2,52,56,58)(H2,53,57,59)(H3,54,55,74)/t27-,30-,31-,35+,38-,39-,40-,41-,47-,48-,88?,89?/m1/s1
• InChIKey: ZTMSQGNEOSJYBW-XNKTWFOGSA-N
• XLogP: 1.27
• TPSA: 484.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.25
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(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](OP(=O)(S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)[C@@H]4O)cc1.

What is the InChIKey of [(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?

The InChIKey is ZTMSQGNEOSJYBW-XNKTWFOGSA-N. The full InChI is InChI=1S/C51H64N16O20P2S2/c1-25(2)35(63-32(69)12-14-65-33(70)10-11-34(65)71)29(68)17-27(5-4-13-55-49(54)74)46(73)62-28-8-6-26(7-9-28)18-80-50(75)64(3)15-16-79-51(76)85-41-39-31(84-48(41)67-24-61-37-43(53)57-22-59-45(37)67)20-82-89(78,91)87-40-38(72)30(19-81-88(77,90)86-39)83-47(40)66-23-60-36-42(52)56-21-58-44(36)66/h6-11,21-25,27,30-31,35,38-41,47-48,72H,4-5,12-20H2,1-3H3,(H,62,73)(H,63,69)(H,77,90)(H,78,91)(H2,52,56,58)(H2,53,57,59)(H3,54,55,74)/t27-,30-,31-,35+,38-,39-,40-,41-,47-,48-,88?,89?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1347.25 g/mol, XLogP of 1.27, 22 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 162216259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).