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

C25H22ClFN5O7P — CID 145046134

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

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145046134) has the molecular formula C25H22ClFN5O7P and a molecular weight of 589.90 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 145046134
• Molecular Formula: C25H22ClFN5O7P
• Molecular Weight: 589.90 g/mol
• Exact Mass: 589.09
• IUPAC Name: 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCP(OCc2cccc(F)c2)OCc2oc(=O)oc2-c2ccc(Cl)cc2)c(=O)[nH]1
• InChI: InChI=1S/C25H22ClFN5O7P/c26-17-6-4-16(5-7-17)21-19(38-25(34)39-21)12-37-40(36-11-15-2-1-3-18(27)10-15)14-35-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33/h1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33)
• InChIKey: FHOOMTZAVGQXLN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 160.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.90
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145046134) is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(OCc2cccc(F)c2)OCc2oc(=O)oc2-c2ccc(Cl)cc2)c(=O)[nH]1.

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

The InChIKey is FHOOMTZAVGQXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN5O7P/c26-17-6-4-16(5-7-17)21-19(38-25(34)39-21)12-37-40(36-11-15-2-1-3-18(27)10-15)14-35-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33/h1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33).

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

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 589.90 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145046134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).