8-bromo-N-(furan-2-ylmethyl)-9H-purin-6-amine

• ChemBase ID: 119317
• Molecular Formular: C10H8BrN5O
• Molecular Mass: 294.10742
• Monoisotopic Mass: 292.9912219
• SMILES: c12c([nH]c(n1)Br)ncnc2NCc1occc1
• Canonical SMILES: Brc1[nH]c2c(n1)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C10H8BrN5O/c11-10-15-7-8(13-5-14-9(7)16-10)12-4-6-2-1-3-17-6/h1-3,5H,4H2,(H2,12,13,14,15,16)
• InChIKey: FHAXPKVEISTXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-N-(furan-2-ylmethyl)-9H-purin-6-amine
• IUPAC Traditional name: 8-bromo-N-(furan-2-ylmethyl)-9H-purin-6-amine
• Synonyms: 8-bromo-N-(furan-2-ylmethyl)-9H-purin-6-amine

Database IDs

• PubChem SID: 162107523
• PubChem CID: 907995

CALCULATED PROPERTIES

• Acid pKa: 7.779715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5655297
• LogD (pH = 7.4): 1.4537174
• Log P: 1.6194782
• Molar Refractivity: 66.721 cm^3
• Polarizability: 24.665762 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true