2,6-diamino-9H-purin-8-ol

• ChemBase ID: 813485
• Molecular Formular: C5H6N6O
• Molecular Mass: 166.14074
• Monoisotopic Mass: 166.06030884
• SMILES: c1(nc2c(nc(nc2[nH]1)N)N)O
• Canonical SMILES: Nc1nc(N)c2c(n1)[nH]c(n2)O
• InChI: InChI=1S/C5H6N6O/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)
• InChIKey: LREVGBUCKQNOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-9H-purin-8-ol
• IUPAC Traditional name: 2,6-diamino-9H-purin-8-ol
• Synonyms: 2,6-DIAMINO-9H-PURINE-8-OL

Database IDs

• CAS Number: 72308-52-2

CALCULATED PROPERTIES

• Acid pKa: 9.393
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3275009
• LogD (pH = 7.4): -0.30754384
• Log P: -0.30046797
• Molar Refractivity: 42.6999 cm^3
• Polarizability: 15.180899 Å^3
• Polar Surface Area: 126.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%