(9H-purin-8-yl)methanol

• ChemBase ID: 814607
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: C(O)c1nc2cncnc2[nH]1
• Canonical SMILES: OCc1nc2c([nH]1)ncnc2
• InChI: InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)
• InChIKey: NFZTXJKXCFQRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-purin-8-yl)methanol
• IUPAC Traditional name: 9H-purin-8-ylmethanol
• Synonyms: (9H-purin-8-yl)methanol

Database IDs

• CAS Number: 6642-26-8

CALCULATED PROPERTIES

• Acid pKa: 9.690958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0015682
• LogD (pH = 7.4): -0.99303174
• Log P: -0.9907276
• Molar Refractivity: 37.7283 cm^3
• Polarizability: 14.6934395 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%