3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile

C23H28N11O8PS — CID 135501218

About 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile

3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile (PubChem CID 135501218) has the molecular formula C23H28N11O8PS and a molecular weight of 649.59 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile
• PubChem CID: 135501218
• Molecular Formula: C23H28N11O8PS
• Molecular Weight: 649.59 g/mol
• Exact Mass: 649.16
• IUPAC Name: 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile
• SMILES: N#CCCSP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
• InChI: InChI=1S/C23H28N11O8PS/c24-2-1-3-44-43(38,39-7-14-11(36)4-15(41-14)33-9-29-17-19(25)27-8-28-20(17)33)42-12-5-16(40-13(12)6-35)34-10-30-18-21(34)31-23(26)32-22(18)37/h8-16,35-36H,1,3-7H2,(H2,25,27,28)(H3,26,31,32,37)/t11-,12-,13+,14+,15+,16+,43?/m0/s1
• InChIKey: UPXYSXYMMCXLFD-XWFNNDOXSA-N
• XLogP: 0.21
• TPSA: 277.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile (CID 135501218) is 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile is N#CCCSP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.

What is the InChIKey of 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile?

The InChIKey is UPXYSXYMMCXLFD-XWFNNDOXSA-N. The full InChI is InChI=1S/C23H28N11O8PS/c24-2-1-3-44-43(38,39-7-14-11(36)4-15(41-14)33-9-29-17-19(25)27-8-28-20(17)33)42-12-5-16(40-13(12)6-35)34-10-30-18-21(34)31-23(26)32-22(18)37/h8-16,35-36H,1,3-7H2,(H2,25,27,28)(H3,26,31,32,37)/t11-,12-,13+,14+,15+,16+,43?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile?

3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile has a molecular weight of 649.59 g/mol, XLogP of 0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylpropanenitrile is sourced from PubChem (CID 135501218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).