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

C26H29FN5O8P — CID 136953577

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

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953577) has the molecular formula C26H29FN5O8P and a molecular weight of 589.52 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 136953577
• Molecular Formula: C26H29FN5O8P
• Molecular Weight: 589.52 g/mol
• Exact Mass: 589.17
• IUPAC Name: 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C
• InChI: InChI=1S/C26H29FN5O8P/c1-16-4-6-18(11-22(16)37-3)20(33)13-40-41(35,39-12-17-5-7-21(36-2)19(27)10-17)15-38-9-8-32-14-29-23-24(32)30-26(28)31-25(23)34/h4-7,10-11,14H,8-9,12-13,15H2,1-3H3,(H3,28,30,31,34)
• InChIKey: DYTKMZNZMWGZES-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	3.45
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-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953577) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C.

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

The InChIKey is DYTKMZNZMWGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O8P/c1-16-4-6-18(11-22(16)37-3)20(33)13-40-41(35,39-12-17-5-7-21(36-2)19(27)10-17)15-38-9-8-32-14-29-23-24(32)30-26(28)31-25(23)34/h4-7,10-11,14H,8-9,12-13,15H2,1-3H3,(H3,28,30,31,34).

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

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 589.52 g/mol, XLogP of 3.45, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).