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

C₆₃H₈₄N₁₈O₂₇P₄S₂ — CID 162026721

About [(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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 162026721) has the molecular formula C₆₃H₈₄N₁₈O₂₇P₄S₂ and a molecular weight of 1713.49 g/mol. Its IUPAC name is [(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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: 162026721
• Molecular Formula: C₆₃H₈₄N₁₈O₂₇P₄S₂
• Molecular Weight: 1713.49 g/mol
• Exact Mass: 1712.41
• IUPAC Name: [(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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: CCOP1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(N)ncnc42)[C@H](O)[C@@H]3OP(=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](O1)[C@@H]2OC.CCOP1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(N)ncnc42)[C@H](O)[C@@H]3OP(=O)(SCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](O1)[C@@H]2OC
• InChI: InChI=1S/C32H43N9O13P2S.C31H41N9O14P2S/c1-7-49-55(45)51-10-32-8-16(32)20(40-12-36-18-25(33)34-11-35-26(18)40)21(42)24(32)54-56(46,57-14-48-30(44)31(3,4)5)50-9-17-22(47-6)23(53-55)29(52-17)41-13-37-19-27(41)38-15(2)39-28(19)43;1-6-48-55(44)50-9-31-7-16(31)20(39-11-35-18-25(32)33-10-34-26(18)39)21(41)24(31)54-56(45,57-13-47-30(43)51-14(2)3)49-8-17-22(46-5)23(53-55)29(52-17)40-12-36-19-27(40)37-15(4)38-28(19)42/h11-13,16-17,20-24,29,42H,7-10,14H2,1-6H3,(H2,33,34,35)(H,38,39,43);10-12,14,16-17,20-24,29,41H,6-9,13H2,1-5H3,(H2,32,33,34)(H,37,38,42)/t16-,17-,20-,21+,22-,23-,24+,29-,32-,55?,56?;16-,17-,20-,21+,22-,23-,24+,29-,31-,55?,56?/m11/s1
• InChIKey: YVMAFEFNAVULSY-XUDPVKMVSA-N
• XLogP: 6.04
• TPSA: 566.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.49
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

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,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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 162026721) is [(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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 CCOP1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(N)ncnc42)[C@H](O)[C@@H]3OP(=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](O1)[C@@H]2OC.CCOP1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(N)ncnc42)[C@H](O)[C@@H]3OP(=O)(SCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](O1)[C@@H]2OC.

What is the InChIKey of [(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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 YVMAFEFNAVULSY-XUDPVKMVSA-N. The full InChI is InChI=1S/C32H43N9O13P2S.C31H41N9O14P2S/c1-7-49-55(45)51-10-32-8-16(32)20(40-12-36-18-25(33)34-11-35-26(18)40)21(42)24(32)54-56(46,57-14-48-30(44)31(3,4)5)50-9-17-22(47-6)23(53-55)29(52-17)41-13-37-19-27(41)38-15(2)39-28(19)43;1-6-48-55(44)50-9-31-7-16(31)20(39-11-35-18-25(32)33-10-34-26(18)39)21(41)24(31)54-56(45,57-13-47-30(43)51-14(2)3)49-8-17-22(46-5)23(53-55)29(52-17)40-12-36-19-27(40)37-15(4)38-28(19)42/h11-13,16-17,20-24,29,42H,7-10,14H2,1-6H3,(H2,33,34,35)(H,38,39,43);10-12,14,16-17,20-24,29,41H,6-9,13H2,1-5H3,(H2,32,33,34)(H,37,38,42)/t16-,17-,20-,21+,22-,23-,24+,29-,32-,55?,56?;16-,17-,20-,21+,22-,23-,24+,29-,31-,55?,56?/m11/s1.

What are the key properties of [(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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 1713.49 g/mol, XLogP of 6.04, 17 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-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 162026721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162026721 — identifiers, structure, computed properties (public domain)

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