1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 185420
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c2n(C)cnc2n(c1=O)C
• InChI: InChI=1S/C15H16N4O3/c1-17-9-16-13-12(17)14(20)19(15(21)18(13)2)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3
• InChIKey: QRQPPBPAPIHUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione

Database IDs

• PubChem SID: 164241330
• PubChem CID: 928957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0211561
• LogD (pH = 7.4): 1.0211563
• Log P: 1.0211563
• Molar Refractivity: 80.907 cm^3
• Polarizability: 29.905754 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds