8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 123745
• Molecular Formular: C15H13ClN4O3
• Molecular Mass: 332.74172
• Monoisotopic Mass: 332.06761798
• SMILES: c12c(n(c(n2)CCl)CC(=O)c2ccccc2)c(=O)[nH]c(=O)n1C
• Canonical SMILES: ClCc1nc2c(n1CC(=O)c1ccccc1)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C15H13ClN4O3/c1-19-13-12(14(22)18-15(19)23)20(11(7-16)17-13)8-10(21)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,22,23)
• InChIKey: UHFIKFKCJDRKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6-dione
• Synonyms: 8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-dione

Database IDs

• PubChem SID: 162218098
• PubChem CID: 43840167

CALCULATED PROPERTIES

• Acid pKa: 9.24793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1232325
• LogD (pH = 7.4): 1.117259
• Log P: 1.1233093
• Molar Refractivity: 84.0301 cm^3
• Polarizability: 31.256258 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true