2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one

C25H27FN5O6P — CID 136953855

About 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953855) has the molecular formula C25H27FN5O6P and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
• PubChem CID: 136953855
• Molecular Formula: C25H27FN5O6P
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.17
• IUPAC Name: 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
• SMILES: Cc1ccc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1
• InChI: InChI=1S/C25H27FN5O6P/c1-17-5-7-19(8-6-17)21(32)15-37-38(34,36-14-18-3-2-4-20(26)13-18)12-11-35-10-9-31-16-28-22-23(31)29-25(27)30-24(22)33/h2-8,13,16H,9-12,14-15H2,1H3,(H3,27,29,30,33)
• InChIKey: GUZXBBHVDOQMCI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953855) is 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is Cc1ccc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.

What is the InChIKey of 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?

The InChIKey is GUZXBBHVDOQMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O6P/c1-17-5-7-19(8-6-17)21(32)15-37-38(34,36-14-18-3-2-4-20(26)13-18)12-11-35-10-9-31-16-28-22-23(31)29-25(27)30-24(22)33/h2-8,13,16H,9-12,14-15H2,1H3,(H3,27,29,30,33).

What are the key properties of 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 543.49 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).