[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate

C24H25FN5O8P — CID 137014083

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate (PubChem CID 137014083) has the molecular formula C24H25FN5O8P and a molecular weight of 561.46 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
• PubChem CID: 137014083
• Molecular Formula: C24H25FN5O8P
• Molecular Weight: 561.46 g/mol
• Exact Mass: 561.14
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
• SMILES: Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C24H25FN5O8P/c1-16-2-4-17(5-3-16)12-36-39(33,37-14-35-24(32)38-19-8-6-18(25)7-9-19)15-34-11-10-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-9,13H,10-12,14-15H2,1H3,(H3,26,28,29,31)
• InChIKey: TZSKHGIYTKGKBU-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	3.72
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate (CID 137014083) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate.

What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(F)cc2)cc1.

What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?

The InChIKey is TZSKHGIYTKGKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN5O8P/c1-16-2-4-17(5-3-16)12-36-39(33,37-14-35-24(32)38-19-8-6-18(25)7-9-19)15-34-11-10-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-9,13H,10-12,14-15H2,1H3,(H3,26,28,29,31).

What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate has a molecular weight of 561.46 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate is sourced from PubChem (CID 137014083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).