[(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

C42H57N13O17P2S4 — CID 162446281

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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethyl carbonate (PubChem CID 162446281) has the molecular formula C42H57N13O17P2S4 and a molecular weight of 1206.21 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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethyl carbonate
• PubChem CID: 162446281
• Molecular Formula: C42H57N13O17P2S4
• Molecular Weight: 1206.21 g/mol
• Exact Mass: 1205.24
• 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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethyl carbonate
• SMILES: CN(CCN(C)C(=O)CCC(C)(C)SSCCOC(=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)C(=O)CCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C42H57N13O17P2S4/c1-42(2,9-7-25(56)51(3)10-11-52(4)26(57)8-13-64-14-12-53-27(58)5-6-28(53)59)78-77-16-15-65-41(61)70-34-32-24(69-40(34)55-22-50-30-36(44)46-20-48-38(30)55)18-67-74(63,76)72-33-31(60)23(17-66-73(62,75)71-32)68-39(33)54-21-49-29-35(43)45-19-47-37(29)54/h5-6,19-24,31-34,39-40,60H,7-18H2,1-4H3,(H,62,75)(H,63,76)(H2,43,45,47)(H2,44,46,48)/t23-,24-,31-,32-,33-,34-,39-,40-,73?,74?/m1/s1
• InChIKey: QXJROZGSPCHHFG-PGCUFULNSA-N
• XLogP: 1.77
• TPSA: 374.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.21
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]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-[[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) 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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethyl carbonate is CN(CCN(C)C(=O)CCC(C)(C)SSCCOC(=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)C(=O)CCOCCN1C(=O)C=CC1=O.

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

The InChIKey is QXJROZGSPCHHFG-PGCUFULNSA-N. The full InChI is InChI=1S/C42H57N13O17P2S4/c1-42(2,9-7-25(56)51(3)10-11-52(4)26(57)8-13-64-14-12-53-27(58)5-6-28(53)59)78-77-16-15-65-41(61)70-34-32-24(69-40(34)55-22-50-30-36(44)46-20-48-38(30)55)18-67-74(63,76)72-33-31(60)23(17-66-73(62,75)71-32)68-39(33)54-21-49-29-35(43)45-19-47-37(29)54/h5-6,19-24,31-34,39-40,60H,7-18H2,1-4H3,(H,62,75)(H,63,76)(H2,43,45,47)(H2,44,46,48)/t23-,24-,31-,32-,33-,34-,39-,40-,73?,74?/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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethyl carbonate has a molecular weight of 1206.21 g/mol, XLogP of 1.77, 20 rotatable bonds, 5 hydrogen bond donors, and 29 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-[[5-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl-methylamino]ethyl-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethyl carbonate is sourced from PubChem (CID 162446281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).