2-({1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 222278
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c12c(ncnc1NCCO)[nH]nc2
• Canonical SMILES: OCCNc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C7H9N5O/c13-2-1-8-6-5-3-11-12-7(5)10-4-9-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)
• InChIKey: LCOTUPXIQXPIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-{1H-pyrazolo[3,4-d]pyrimidin-4-ylamino}ethanol

Database IDs

• PubChem SID: 164278188
• PubChem CID: 237115

CALCULATED PROPERTIES

• Acid pKa: 6.1813173
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9994823
• LogD (pH = 7.4): -1.3158481
• Log P: -0.882607
• Molar Refractivity: 49.4896 cm^3
• Polarizability: 17.670988 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds