3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 249967
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: c12c(c(=O)[nH]c(=O)n1Cc1ccccc1)n(c(n2)CCl)CCC(C)C
• Canonical SMILES: ClCc1nc2c(n1CCC(C)C)c(=O)[nH]c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C18H21ClN4O2/c1-12(2)8-9-22-14(10-19)20-16-15(22)17(24)21-18(25)23(16)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,24,25)
• InChIKey: DWMRPIUUAXUEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)-1H-purine-2,6-dione
• Synonyms: 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD07330485
• PubChem SID: 164305877
• PubChem CID: 4962825

CALCULATED PROPERTIES

• Acid pKa: 9.2378435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2263997
• LogD (pH = 7.4): 3.2202866
• Log P: 3.226478
• Molar Refractivity: 97.1632 cm^3
• Polarizability: 36.558025 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.644

Product Information

• Purity: 95%