2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C18H25ClN7O7P — CID 136953828

About 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953828) has the molecular formula C18H25ClN7O7P and a molecular weight of 517.87 g/mol. Its IUPAC name is 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 136953828
• Molecular Formula: C18H25ClN7O7P
• Molecular Weight: 517.87 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: CN(CCCCCl)P(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C18H25ClN7O7P/c1-24(7-3-2-6-19)34(30,32-10-13-4-5-14(33-13)26(28)29)12-31-9-8-25-11-21-15-16(25)22-18(20)23-17(15)27/h4-5,11H,2-3,6-10,12H2,1H3,(H3,20,22,23,27)
• InChIKey: FBFIQXPSDHZGKS-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 184.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	2.54
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': 'alkyl_halide', '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-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953828) is 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is CN(CCCCCl)P(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc([N+](=O)[O-])o1.

What is the InChIKey of 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is FBFIQXPSDHZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN7O7P/c1-24(7-3-2-6-19)34(30,32-10-13-4-5-14(33-13)26(28)29)12-31-9-8-25-11-21-15-16(25)22-18(20)23-17(15)27/h4-5,11H,2-3,6-10,12H2,1H3,(H3,20,22,23,27).

What are the key properties of 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 517.87 g/mol, XLogP of 2.54, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).