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

• ChemBase ID: 180664
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c12c([nH]cn1)ncnc2NCCO
• Canonical SMILES: OCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)
• InChIKey: QFSMBOBIZVSDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9H-purin-6-yl)amino]ethan-1-ol
• IUPAC Traditional name: adenine,N6-2-hydroxyethyl

Database IDs

• PubChem SID: 164236574
• PubChem CID: 20684

CALCULATED PROPERTIES

• Acid pKa: 9.870494
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0571922
• LogD (pH = 7.4): -0.9249166
• Log P: -0.91941065
• Molar Refractivity: 48.385 cm^3
• Polarizability: 17.680069 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds