[(1R,3R,6S,8S,9R,10S,11R,13R,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

C32H43N9O13P2S — CID 158481644

About [(1R,3R,6S,8S,9R,10S,11R,13R,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,3R,6S,8S,9R,10S,11R,13R,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 (PubChem CID 158481644) has the molecular formula C32H43N9O13P2S and a molecular weight of 855.76 g/mol. Its IUPAC name is [(1R,3R,6S,8S,9R,10S,11R,13R,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.

Molecular Properties

• Compound Name: [(1R,3R,6S,8S,9R,10S,11R,13R,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
• PubChem CID: 158481644
• Molecular Formula: C32H43N9O13P2S
• Molecular Weight: 855.76 g/mol
• Exact Mass: 855.22
• IUPAC Name: [(1R,3R,6S,8S,9R,10S,11R,13R,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
• SMILES: CCO[P@]1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(N)ncnc42)[C@H](O)[C@@H]3O[P@](=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
• InChI: InChI=1S/C32H43N9O13P2S/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/h11-13,16-17,20-24,29,42H,7-10,14H2,1-6H3,(H2,33,34,35)(H,38,39,43)/t16-,17-,20-,21+,22-,23-,24+,29-,32-,55-,56-/m1/s1
• InChIKey: WXRKKXWHVQRIJX-FHOYJNIWSA-N
• XLogP: 3.03
• TPSA: 278.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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,3R,6S,8S,9R,10S,11R,13R,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?

The IUPAC name of [(1R,3R,6S,8S,9R,10S,11R,13R,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 (CID 158481644) is [(1R,3R,6S,8S,9R,10S,11R,13R,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.

What is the SMILES notation for [(1R,3R,6S,8S,9R,10S,11R,13R,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?

The canonical SMILES for [(1R,3R,6S,8S,9R,10S,11R,13R,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 is CCO[P@]1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(N)ncnc42)[C@H](O)[C@@H]3O[P@](=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.

What is the InChIKey of [(1R,3R,6S,8S,9R,10S,11R,13R,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?

The InChIKey is WXRKKXWHVQRIJX-FHOYJNIWSA-N. The full InChI is InChI=1S/C32H43N9O13P2S/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/h11-13,16-17,20-24,29,42H,7-10,14H2,1-6H3,(H2,33,34,35)(H,38,39,43)/t16-,17-,20-,21+,22-,23-,24+,29-,32-,55-,56-/m1/s1.

What are the key properties of [(1R,3R,6S,8S,9R,10S,11R,13R,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,3R,6S,8S,9R,10S,11R,13R,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 has a molecular weight of 855.76 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,6S,8S,9R,10S,11R,13R,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 is sourced from PubChem (CID 158481644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).