[2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid

C24H26N7O8P2+ — CID 137247459

About [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid

[2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 137247459) has the molecular formula C24H26N7O8P2+ and a molecular weight of 602.46 g/mol. Its IUPAC name is [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• PubChem CID: 137247459
• Molecular Formula: C24H26N7O8P2+
• Molecular Weight: 602.46 g/mol
• Exact Mass: 602.13
• IUPAC Name: [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2COCCOP(=O)(O)OP(=O)(O)n1ccnc1
• InChI: InChI=1S/C24H25N7O8P2/c25-24-27-22-21(23(32)28-24)29(14-18-6-8-20(9-7-18)19-4-2-1-3-5-19)16-30(22)17-37-12-13-38-41(35,36)39-40(33,34)31-11-10-26-15-31/h1-11,15-16H,12-14,17H2,(H4-,25,27,28,32,33,34,35,36)/p+1
• InChIKey: LWFASHZLZWVADK-UHFFFAOYSA-O
• XLogP: 2.26
• TPSA: 200.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.46
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (CID 137247459) is [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2COCCOP(=O)(O)OP(=O)(O)n1ccnc1.

What is the InChIKey of [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

The InChIKey is LWFASHZLZWVADK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N7O8P2/c25-24-27-22-21(23(32)28-24)29(14-18-6-8-20(9-7-18)19-4-2-1-3-5-19)16-30(22)17-37-12-13-38-41(35,36)39-40(33,34)31-11-10-26-15-31/h1-11,15-16H,12-14,17H2,(H4-,25,27,28,32,33,34,35,36)/p+1.

What are the key properties of [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

[2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 602.46 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 137247459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).