(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol

C20H23N10O10P2S+ — CID 146666286

About (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol

(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol (PubChem CID 146666286) has the molecular formula C20H23N10O10P2S+ and a molecular weight of 657.48 g/mol. Its IUPAC name is (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol
• PubChem CID: 146666286
• Molecular Formula: C20H23N10O10P2S+
• Molecular Weight: 657.48 g/mol
• Exact Mass: 657.08
• IUPAC Name: (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P+](=O)O[C@H]2[C@H]1O
• InChI: InChI=1S/C20H22N10O10P2S/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-8(38-19)2-36-42(34,43)40-14-7(1-35-41(33)39-13)37-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H4-,21,22,23,24,25,26,34,43)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-,42?/m1/s1
• InChIKey: IKWRINFJCNEPHN-YQVIFUEWSA-O
• XLogP: -0.96
• TPSA: 272.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.48
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The IUPAC name of (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol (CID 146666286) is (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol.

What is the SMILES notation for (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The canonical SMILES for (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P+](=O)O[C@H]2[C@H]1O.

What is the InChIKey of (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The InChIKey is IKWRINFJCNEPHN-YQVIFUEWSA-O. The full InChI is InChI=1S/C20H22N10O10P2S/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-8(38-19)2-36-42(34,43)40-14-7(1-35-41(33)39-13)37-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H4-,21,22,23,24,25,26,34,43)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-,42?/m1/s1.

What are the key properties of (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol?

(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol has a molecular weight of 657.48 g/mol, XLogP of -0.96, 2 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol is sourced from PubChem (CID 146666286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).