8-bromo-7-(2-chlorobutyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80182
• Molecular Formular: C11H14BrClN4O2
• Molecular Mass: 349.61146
• Monoisotopic Mass: 347.99886539
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(Cl)CC
• Canonical SMILES: CCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)Cl
• InChI: InChI=1S/C11H14BrClN4O2/c1-4-6(13)5-17-7-8(14-10(17)12)15(2)11(19)16(3)9(7)18/h6H,4-5H2,1-3H3
• InChIKey: GCBTXQFECWBOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-(2-chlorobutyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-7-(2-chlorobutyl)-1,3-dimethylpurine-2,6-dione
• Synonyms: 8-bromo-7-(2-chlorobutyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00829249
• PubChem SID: 162067302
• PubChem CID: 2775890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1220088
• LogD (pH = 7.4): 2.1220088
• Log P: 2.1220088
• Molar Refractivity: 75.7421 cm^3
• Polarizability: 28.33276 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true