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

• ChemBase ID: 249870
• Molecular Formular: C15H23ClN4O2
• Molecular Mass: 326.82172
• Monoisotopic Mass: 326.15095368
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCl)CCC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CCC(C)C)CCl
• InChI: InChI=1S/C15H23ClN4O2/c1-4-5-7-20-13-12(14(21)18-15(20)22)19(8-6-10(2)3)11(9-16)17-13/h10H,4-9H2,1-3H3,(H,18,21,22)
• InChIKey: JFRPUQZLUUZJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323298
• PubChem SID: 164305780
• PubChem CID: 4962758

CALCULATED PROPERTIES

• Acid pKa: 9.249919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8258276
• LogD (pH = 7.4): 2.8198812
• Log P: 2.825904
• Molar Refractivity: 86.4242 cm^3
• Polarizability: 32.52835 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.463

Product Information

• Purity: 95%