2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid

C22H24N5O8P — CID 145288504

About 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid

2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid (PubChem CID 145288504) has the molecular formula C22H24N5O8P and a molecular weight of 517.44 g/mol. Its IUPAC name is 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
• PubChem CID: 145288504
• Molecular Formula: C22H24N5O8P
• Molecular Weight: 517.44 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
• SMILES: COP(OCC1CCC(n2cnc3c(N)ncnc32)O1)OC(=O)CCC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H24N5O8P/c1-32-36(35-18(29)9-7-16(28)14-4-2-3-5-15(14)22(30)31)33-10-13-6-8-17(34-13)27-12-26-19-20(23)24-11-25-21(19)27/h2-5,11-13,17H,6-10H2,1H3,(H,30,31)(H2,23,24,25)
• InChIKey: DCRIABJBBMMXMU-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 177.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid?

The IUPAC name of 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid (CID 145288504) is 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid is COP(OCC1CCC(n2cnc3c(N)ncnc32)O1)OC(=O)CCC(=O)c1ccccc1C(=O)O.

What is the InChIKey of 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid?

The InChIKey is DCRIABJBBMMXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N5O8P/c1-32-36(35-18(29)9-7-16(28)14-4-2-3-5-15(14)22(30)31)33-10-13-6-8-17(34-13)27-12-26-19-20(23)24-11-25-21(19)27/h2-5,11-13,17H,6-10H2,1H3,(H,30,31)(H2,23,24,25).

What are the key properties of 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid?

2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid has a molecular weight of 517.44 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid is sourced from PubChem (CID 145288504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).