[[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid

C13H17N7O10P2 — CID 137167726

About [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid

[[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 137167726) has the molecular formula C13H17N7O10P2 and a molecular weight of 493.27 g/mol. Its IUPAC name is [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• PubChem CID: 137167726
• Molecular Formula: C13H17N7O10P2
• Molecular Weight: 493.27 g/mol
• Exact Mass: 493.05
• IUPAC Name: [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• SMILES: Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)n3ccnc3)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C13H17N7O10P2/c14-13-17-10-7(11(23)18-13)16-5-20(10)12-9(22)8(21)6(29-12)3-28-32(26,27)30-31(24,25)19-2-1-15-4-19/h1-2,4-6,8-9,12,21-22H,3H2,(H,24,25)(H,26,27)(H3,14,17,18,23)/t6?,8-,9-,12?/m0/s1
• InChIKey: WNASQXDYNREIBF-VHKOTVLASA-N
• XLogP: -1.70
• TPSA: 250.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	493.27
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (CID 137167726) is [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)n3ccnc3)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

The InChIKey is WNASQXDYNREIBF-VHKOTVLASA-N. The full InChI is InChI=1S/C13H17N7O10P2/c14-13-17-10-7(11(23)18-13)16-5-20(10)12-9(22)8(21)6(29-12)3-28-32(26,27)30-31(24,25)19-2-1-15-4-19/h1-2,4-6,8-9,12,21-22H,3H2,(H,24,25)(H,26,27)(H3,14,17,18,23)/t6?,8-,9-,12?/m0/s1.

What are the key properties of [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

[[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 493.27 g/mol, XLogP of -1.70, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 137167726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).