2-bromopurin-6-ol

• ChemBase ID: 3892
• Molecular Formular: C5H3BrN4O
• Molecular Mass: 215.00752
• Monoisotopic Mass: 213.94902274
• SMILES: Oc1nc(Br)nc2[nH]cnc12
• Canonical SMILES: Brc1nc(O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
• InChIKey: ONXCBJOMYNPZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopurin-6-ol
• IUPAC Traditional name: @2-bromo-6-hydroxy-purine
• Synonyms: 2-Bromo-6-Hydroxy-Purine

Database IDs

• PubChem SID: 160967328; 46506540
• PubChem CID: 447087

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5381775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2330241
• LogD (pH = 7.4): 1.2327176
• Log P: 1.233028
• Molar Refractivity: 42.7145 cm^3
• Polarizability: 15.698175 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.68
• LOG S: -2.15
• Solubility (Water): 1.52e+00 g/l

DETAILS

DrugBank - DB04283

Drug information: experimental