2-[(6-amino-9H-purin-8-yl)amino]ethan-1-ol hydrate hydrobromide

• ChemBase ID: 182158
• Molecular Formular: C7H13BrN6O2
• Molecular Mass: 293.12112
• Monoisotopic Mass: 292.02833569
• SMILES: [nH]1c2c(nc1NCCO)c(ncn2)N.Br.O
• Canonical SMILES: OCCNc1nc2c([nH]1)ncnc2N.O.Br
• InChI: InChI=1S/C7H10N6O.BrH.H2O/c8-5-4-6(11-3-10-5)13-7(12-4)9-1-2-14;;/h3,14H,1-2H2,(H4,8,9,10,11,12,13);1H;1H2
• InChIKey: GKGBIYOKPNGMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-9H-purin-8-yl)amino]ethan-1-ol hydrate hydrobromide
• IUPAC Traditional name: 2-[(6-amino-9H-purin-8-yl)amino]ethanol hydrate hydrobromide

Database IDs

• PubChem SID: 164238068
• PubChem CID: 44659311

CALCULATED PROPERTIES

• Acid pKa: 10.62013
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.1608169
• LogD (pH = 7.4): -1.0659388
• Log P: -1.0640866
• Molar Refractivity: 52.5587 cm^3
• Polarizability: 18.833908 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr, H2O
• Classification: Derivatives & analogs of Natural Compounds