3-benzyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 231437
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(Cn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)C
• InChI: InChI=1S/C16H18N4O2/c1-11(2)8-19-10-17-14-13(19)15(21)18-16(22)20(14)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,21,22)
• InChIKey: YVUXAKLXTSKVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-benzyl-7-(2-methylpropyl)-1H-purine-2,6-dione
• Synonyms: 3-Benzyl-7-isobutyl-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD03982626
• PubChem SID: 164287347
• PubChem CID: 3349586

CALCULATED PROPERTIES

• Acid pKa: 9.254539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.199379
• LogD (pH = 7.4): 2.193495
• Log P: 2.1994545
• Molar Refractivity: 83.2913 cm^3
• Polarizability: 31.032026 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%