2-(6-amino-9H-purin-2-yl)ethan-1-ol

• ChemBase ID: 180985
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c12c(nc(nc1N)CCO)[nH]cn2
• Canonical SMILES: OCCc1nc(N)c2c(n1)[nH]cn2
• InChI: InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-5)12-4(11-6)1-2-13/h3,13H,1-2H2,(H3,8,9,10,11,12)
• InChIKey: YURARJBSMYKJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-9H-purin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(6-amino-9H-purin-2-yl)ethanol

Database IDs

• PubChem SID: 164236895
• PubChem CID: 906597

CALCULATED PROPERTIES

• Acid pKa: 9.89201
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5608461
• LogD (pH = 7.4): -0.5620308
• Log P: -0.5607622
• Molar Refractivity: 47.6253 cm^3
• Polarizability: 17.603977 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds