[(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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

C31H42N10O13P2S — CID 174140778

About [(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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 174140778) has the molecular formula C31H42N10O13P2S and a molecular weight of 856.75 g/mol. Its IUPAC name is [(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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: 174140778
• Molecular Formula: C31H42N10O13P2S
• Molecular Weight: 856.75 g/mol
• Exact Mass: 856.21
• IUPAC Name: [(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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)OCC23C[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(N)nc43)[C@H](O1)[C@@H]2OC
• InChI: InChI=1S/C31H42N10O13P2S/c1-6-49-55(45)51-9-31-7-14(31)18(40-11-36-16-23(32)34-10-35-24(16)40)19(42)22(31)54-56(46,57-13-48-28(44)30(2,3)4)50-8-15-20(47-5)21(53-55)27(52-15)41-12-37-17-25(41)38-29(33)39-26(17)43/h10-12,14-15,18-22,27,42H,6-9,13H2,1-5H3,(H2,32,34,35)(H3,33,38,39,43)/t14-,15-,18-,19+,20-,21-,22+,27-,31?,55-,56+/m1/s1
• InChIKey: FWCXQAZANXINJO-SXSWFLOUSA-N
• XLogP: 2.31
• TPSA: 304.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.75
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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 174140778) is [(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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)OCC23C[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(N)nc43)[C@H](O1)[C@@H]2OC.

What is the InChIKey of [(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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 FWCXQAZANXINJO-SXSWFLOUSA-N. The full InChI is InChI=1S/C31H42N10O13P2S/c1-6-49-55(45)51-9-31-7-14(31)18(40-11-36-16-23(32)34-10-35-24(16)40)19(42)22(31)54-56(46,57-13-48-28(44)30(2,3)4)50-8-15-20(47-5)21(53-55)27(52-15)41-12-37-17-25(41)38-29(33)39-26(17)43/h10-12,14-15,18-22,27,42H,6-9,13H2,1-5H3,(H2,32,34,35)(H3,33,38,39,43)/t14-,15-,18-,19+,20-,21-,22+,27-,31?,55-,56+/m1/s1.

What are the key properties of [(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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 856.75 g/mol, XLogP of 2.31, 8 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-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 174140778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).