3-methyl-3H-purine-2,6-diol

• ChemBase ID: 797502
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: c1nc2c(nc(n(c2n1)C)O)O
• Canonical SMILES: Oc1nc(O)c2c(n1C)ncn2
• InChI: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2,11H,1H3,(H,9,12)
• InChIKey: HZOGTQYZAZGBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-purine-2,6-diol
• IUPAC Traditional name: 2,6-dihydroxy-3-methylpurine
• Synonyms: 2,6-Dihydroxy-3-methylpurine

Database IDs

• CAS Number: 1076-22-8

CALCULATED PROPERTIES

• Acid pKa: 9.482677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59866416
• LogD (pH = 7.4): 0.59519094
• Log P: 0.5987086
• Molar Refractivity: 40.2307 cm^3
• Polarizability: 15.273205 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%