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

C25H23ClN5O8P — CID 137014470

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014470) has the molecular formula C25H23ClN5O8P and a molecular weight of 587.91 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137014470
• Molecular Formula: C25H23ClN5O8P
• Molecular Weight: 587.91 g/mol
• Exact Mass: 587.10
• IUPAC Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Cl)c2)OCc2oc(=O)oc2-c2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C25H23ClN5O8P/c26-18-8-4-5-16(11-18)12-36-40(34,37-13-19-21(39-25(33)38-19)17-6-2-1-3-7-17)15-35-10-9-31-14-28-20-22(31)29-24(27)30-23(20)32/h1-8,11,14H,9-10,12-13,15H2,(H3,27,29,30,32)
• InChIKey: DDQDUXCSLJSWLZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 177.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.91
LogP ≤ 5	4.17
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-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014470) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Cl)c2)OCc2oc(=O)oc2-c2ccccc2)c(=O)[nH]1.

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

The InChIKey is DDQDUXCSLJSWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN5O8P/c26-18-8-4-5-16(11-18)12-36-40(34,37-13-19-21(39-25(33)38-19)17-6-2-1-3-7-17)15-35-10-9-31-14-28-20-22(31)29-24(27)30-23(20)32/h1-8,11,14H,9-10,12-13,15H2,(H3,27,29,30,32).

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 587.91 g/mol, XLogP of 4.17, 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-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).