1-methyl-8-phenyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 194436
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: c12c([nH]c(=O)n(c2=O)C)[nH]c(n1)c1ccccc1
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C12H10N4O2/c1-16-11(17)8-10(15-12(16)18)14-9(13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)(H,15,18)
• InChIKey: UOOOWRVLSKCKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-phenyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-methyl-8-phenyl-3,9-dihydropurine-2,6-dione

Database IDs

• PubChem SID: 164250346
• PubChem CID: 323342

CALCULATED PROPERTIES

• Acid pKa: 10.813085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0020547
• LogD (pH = 7.4): 2.0019171
• Log P: 2.0020652
• Molar Refractivity: 75.6105 cm^3
• Polarizability: 24.42654 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds