(6-amino-9H-purin-8-yl)methanol hydrate

• ChemBase ID: 180708
• Molecular Formular: C6H9N5O2
• Molecular Mass: 183.16796
• Monoisotopic Mass: 183.07562455
• SMILES: c12c([nH]c(n1)CO)ncnc2N.O
• Canonical SMILES: OCc1nc2c([nH]1)ncnc2N.O
• InChI: InChI=1S/C6H7N5O.H2O/c7-5-4-6(9-2-8-5)11-3(1-12)10-4;/h2,12H,1H2,(H3,7,8,9,10,11);1H2
• InChIKey: ZISOCFTYSKZVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-amino-9H-purin-8-yl)methanol hydrate
• IUPAC Traditional name: (6-amino-9H-purin-8-yl)methanol hydrate

Database IDs

• PubChem SID: 164236618
• PubChem CID: 52993131

CALCULATED PROPERTIES

• Acid pKa: 8.934622
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3915157
• LogD (pH = 7.4): -1.2590195
• Log P: -1.225196
• Molar Refractivity: 42.7422 cm^3
• Polarizability: 15.849649 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds