3-benzyl-7-cyclopentyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 231485
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c(c(=O)[nH]c(=O)n1Cc1ccccc1)n(cn2)C1CCCC1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n(cn2)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O2/c22-16-14-15(18-11-21(14)13-8-4-5-9-13)20(17(23)19-16)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,22,23)
• InChIKey: XDLYPIVNQSVKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03984492
• PubChem SID: 164287395
• PubChem CID: 3870385

CALCULATED PROPERTIES

• Acid pKa: 9.2502365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3097768
• LogD (pH = 7.4): 2.303835
• Log P: 2.3098533
• Molar Refractivity: 85.9603 cm^3
• Polarizability: 32.14729 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.568

Product Information

• Purity: 95%