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

C27H26ClFN5O8P — CID 167623742

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

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 167623742) has the molecular formula C27H26ClFN5O8P and a molecular weight of 633.96 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 167623742
• Molecular Formula: C27H26ClFN5O8P
• Molecular Weight: 633.96 g/mol
• Exact Mass: 633.12
• IUPAC Name: 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)=C(c2ccc(Cl)cc2)O1
• InChI: InChI=1S/C27H26ClFN5O8P/c1-16-41-22(24(42-16)18-4-6-19(28)7-5-18)13-40-43(36,39-12-17-3-8-21(37-2)20(29)11-17)15-38-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35/h3-8,11,14H,1,9-10,12-13,15H2,2H3,(H3,30,32,33,35)
• InChIKey: KUMXCKFUJFSGTB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 162.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.96
LogP ≤ 5	4.79
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-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 167623742) is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)=C(c2ccc(Cl)cc2)O1.

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

The InChIKey is KUMXCKFUJFSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN5O8P/c1-16-41-22(24(42-16)18-4-6-19(28)7-5-18)13-40-43(36,39-12-17-3-8-21(37-2)20(29)11-17)15-38-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35/h3-8,11,14H,1,9-10,12-13,15H2,2H3,(H3,30,32,33,35).

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

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 633.96 g/mol, XLogP of 4.79, 13 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-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 167623742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).