2-bromo-6-chloropurine

• ChemBase ID: 1480
• Molecular Formular: C5H2BrClN4
• Molecular Mass: 233.45318
• Monoisotopic Mass: 231.91513576
• SMILES: Clc1nc(Br)nc2[nH]cnc12
• Canonical SMILES: Brc1nc(Cl)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)
• InChIKey: VLGHYTLGJNPTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloropurine
• IUPAC Traditional name: @2-bromo-6-chloro-purine
• Synonyms: 2-Bromo-6-Chloro-Purine

Database IDs

• PubChem SID: 46509186; 160964939
• PubChem CID: 5287744

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7663577
• LogD (pH = 7.4): 1.7663578
• Log P: 1.7663578
• Molar Refractivity: 46.2862 cm^3
• Polarizability: 17.058828 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -2.16
• Solubility (Water): 1.60e+00 g/l

DETAILS

DrugBank - DB01706

Drug information: experimental