[(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate

C₃₄H₄₅N₉O₁₇P₂S — CID 158858553

About [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate

[(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate (PubChem CID 158858553) has the molecular formula C₃₄H₄₅N₉O₁₇P₂S and a molecular weight of 945.79 g/mol. Its IUPAC name is [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate
• PubChem CID: 158858553
• Molecular Formula: C₃₄H₄₅N₉O₁₇P₂S
• Molecular Weight: 945.79 g/mol
• Exact Mass: 945.21
• IUPAC Name: [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(SCOC(=O)OC(C)C)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5C[C@@]54COP(=O)(OCOC(=O)OC(C)C)O[C@@H]2[C@@H]3CO)c(=O)[nH]1
• InChI: InChI=1S/C34H45N9O17P2S/c1-15(2)56-32(47)51-13-55-61(49)54-9-34-6-19(34)23(42-11-38-21-27(35)36-10-37-28(21)42)24(45)26(34)60-62(50,63-14-52-33(48)57-16(3)4)53-8-20-18(7-44)25(59-61)31(58-20)43-12-39-22-29(43)40-17(5)41-30(22)46/h10-12,15-16,18-20,23-26,31,44-45H,6-9,13-14H2,1-5H3,(H2,35,36,37)(H,40,41,46)/t18-,19-,20-,23-,24+,25-,26+,31-,34-,61?,62?/m1/s1
• InChIKey: QXRVVMRQZZBBEC-VHFJMBKNSA-N
• XLogP: 3.10
• TPSA: 334.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.79
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate?

The IUPAC name of [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate (CID 158858553) is [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate.

What is the SMILES notation for [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate?

The canonical SMILES for [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(SCOC(=O)OC(C)C)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5C[C@@]54COP(=O)(OCOC(=O)OC(C)C)O[C@@H]2[C@@H]3CO)c(=O)[nH]1.

What is the InChIKey of [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate?

The InChIKey is QXRVVMRQZZBBEC-VHFJMBKNSA-N. The full InChI is InChI=1S/C34H45N9O17P2S/c1-15(2)56-32(47)51-13-55-61(49)54-9-34-6-19(34)23(42-11-38-21-27(35)36-10-37-28(21)42)24(45)26(34)60-62(50,63-14-52-33(48)57-16(3)4)53-8-20-18(7-44)25(59-61)31(58-20)43-12-39-22-29(43)40-17(5)41-30(22)46/h10-12,15-16,18-20,23-26,31,44-45H,6-9,13-14H2,1-5H3,(H2,35,36,37)(H,40,41,46)/t18-,19-,20-,23-,24+,25-,26+,31-,34-,61?,62?/m1/s1.

What are the key properties of [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate?

[(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 945.79 g/mol, XLogP of 3.10, 11 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 158858553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158858553 — identifiers, structure, computed properties (public domain)

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