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

C27H29FN5O8P — CID 137301243

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

2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137301243) has the molecular formula C27H29FN5O8P and a molecular weight of 601.53 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137301243
• Molecular Formula: C27H29FN5O8P
• Molecular Weight: 601.53 g/mol
• Exact Mass: 601.17
• IUPAC Name: 2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: COc1ccc(C2=C(COP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)OCc3ccc(C)cc3)OCO2)cc1F
• InChI: InChI=1S/C27H29FN5O8P/c1-17-3-5-18(6-4-17)12-40-42(35,16-37-10-9-33-14-30-23-25(33)31-27(29)32-26(23)34)41-13-22-24(39-15-38-22)19-7-8-21(36-2)20(28)11-19/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3,(H3,29,31,32,34)
• InChIKey: NQXIGNUFSPJBCN-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 162.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	3.93
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-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137301243) is 2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(C2=C(COP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)OCc3ccc(C)cc3)OCO2)cc1F.

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

The InChIKey is NQXIGNUFSPJBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN5O8P/c1-17-3-5-18(6-4-17)12-40-42(35,16-37-10-9-33-14-30-23-25(33)31-27(29)32-26(23)34)41-13-22-24(39-15-38-22)19-7-8-21(36-2)20(28)11-19/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3,(H3,29,31,32,34).

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

2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 601.53 g/mol, XLogP of 3.93, 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-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137301243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).