2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C25H30N5O8P — CID 136953898

About 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953898) has the molecular formula C25H30N5O8P and a molecular weight of 559.52 g/mol. Its IUPAC name is 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 136953898
• Molecular Formula: C25H30N5O8P
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2oc(=O)oc2C2CCCC2)cc1
• InChI: InChI=1S/C25H30N5O8P/c1-16-6-8-17(9-7-16)12-35-39(33,36-13-19-21(38-25(32)37-19)18-4-2-3-5-18)15-34-11-10-30-14-27-20-22(30)28-24(26)29-23(20)31/h6-9,14,18H,2-5,10-13,15H2,1H3,(H3,26,28,29,31)
• InChIKey: NNNAAHIMQIHNPM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 177.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953898) is 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2oc(=O)oc2C2CCCC2)cc1.

What is the InChIKey of 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is NNNAAHIMQIHNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N5O8P/c1-16-6-8-17(9-7-16)12-35-39(33,36-13-19-21(38-25(32)37-19)18-4-2-3-5-18)15-34-11-10-30-14-27-20-22(30)28-24(26)29-23(20)31/h6-9,14,18H,2-5,10-13,15H2,1H3,(H3,26,28,29,31).

What are the key properties of 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 559.52 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).