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

C27H28N5O8P — CID 137014441

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

2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014441) has the molecular formula C27H28N5O8P and a molecular weight of 581.52 g/mol. Its IUPAC name is 2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137014441
• Molecular Formula: C27H28N5O8P
• Molecular Weight: 581.52 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2oc(=O)oc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H28N5O8P/c1-17-3-7-19(8-4-17)13-37-41(35,16-36-12-11-32-15-29-22-24(32)30-26(28)31-25(22)33)38-14-21-23(40-27(34)39-21)20-9-5-18(2)6-10-20/h3-10,15H,11-14,16H2,1-2H3,(H3,28,30,31,33)
• InChIKey: MEJFFSMJCIRZAG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 177.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	4.13
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-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014441) is 2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2oc(=O)oc2-c2ccc(C)cc2)cc1.

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

The InChIKey is MEJFFSMJCIRZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N5O8P/c1-17-3-7-19(8-4-17)13-37-41(35,16-36-12-11-32-15-29-22-24(32)30-26(28)31-25(22)33)38-14-21-23(40-27(34)39-21)20-9-5-18(2)6-10-20/h3-10,15H,11-14,16H2,1-2H3,(H3,28,30,31,33).

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

2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 581.52 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).