2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one

C20H20FN6O7P — CID 145045839

About 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145045839) has the molecular formula C20H20FN6O7P and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 145045839
• Molecular Formula: C20H20FN6O7P
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCP(OCc2cccc(F)c2)OCc2ccc([N+](=O)[O-])o2)c(=O)[nH]1
• InChI: InChI=1S/C20H20FN6O7P/c21-14-3-1-2-13(8-14)9-32-35(33-10-15-4-5-16(34-15)27(29)30)12-31-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h1-5,8,11H,6-7,9-10,12H2,(H3,22,24,25,28)
• InChIKey: ABNISDMOLUVUKM-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 173.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.06
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145045839) is 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(OCc2cccc(F)c2)OCc2ccc([N+](=O)[O-])o2)c(=O)[nH]1.

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

The InChIKey is ABNISDMOLUVUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN6O7P/c21-14-3-1-2-13(8-14)9-32-35(33-10-15-4-5-16(34-15)27(29)30)12-31-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h1-5,8,11H,6-7,9-10,12H2,(H3,22,24,25,28).

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

2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 506.39 g/mol, XLogP of 3.06, 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-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145045839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).