7-(2-chlorobutyl)-8-[(2-hydroxyethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80185
• Molecular Formular: C13H20ClN5O3
• Molecular Mass: 329.7826
• Monoisotopic Mass: 329.12546721
• SMILES: n1c(NCCO)n(c2c1n(c(=O)n(c2=O)C)C)CC(Cl)CC
• Canonical SMILES: OCCNc1nc2c(n1CC(CC)Cl)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C13H20ClN5O3/c1-4-8(14)7-19-9-10(16-12(19)15-5-6-20)17(2)13(22)18(3)11(9)21/h8,20H,4-7H2,1-3H3,(H,15,16)
• InChIKey: QVGCFSZPHBRBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829253
• PubChem SID: 162067305
• PubChem CID: 2775894

CALCULATED PROPERTIES

• Acid pKa: 15.5834675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5248662
• LogD (pH = 7.4): 0.5248678
• Log P: 0.5248678
• Molar Refractivity: 84.0767 cm^3
• Polarizability: 30.724457 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true