3,7-dibenzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 230605
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1Cc1ccccc1)ncn2Cc1ccccc1
• InChI: InChI=1S/C19H16N4O2/c24-18-16-17(20-13-22(16)11-14-7-3-1-4-8-14)23(19(25)21-18)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,24,25)
• InChIKey: GMANCBOGUXSDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dibenzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3,7-dibenzyl-1H-purine-2,6-dione
• Synonyms: 3,7-Dibenzyl-3,7-dihydro-purine-2,6-dione

Database IDs

• CAS Number: 139927-86-9
• MDL Number: MFCD00836293
• PubChem SID: 164286515
• PubChem CID: 350726

CALCULATED PROPERTIES

• Acid pKa: 9.248493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6795478
• LogD (pH = 7.4): 2.673582
• Log P: 2.6796246
• Molar Refractivity: 94.1597 cm^3
• Polarizability: 35.08652 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.864

Product Information

• Purity: 95%