6-(benzylsulfanyl)-7H-purin-2-amine

• ChemBase ID: 108465
• Molecular Formular: C12H11N5S
• Molecular Mass: 257.31424
• Monoisotopic Mass: 257.07351638
• SMILES: Nc1nc(SCc2ccccc2)c2[nH]cnc2n1
• Canonical SMILES: Nc1nc(SCc2ccccc2)c2c(n1)nc[nH]2
• InChI: InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
• InChIKey: JQMGATKUPCKDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzylsulfanyl)-7H-purin-2-amine
• IUPAC Traditional name: 2-amino-6-(benzylthio)purine
• Synonyms: 2-AMINO-6-BENZYLTHIOPURINE

Database IDs

• CAS Number: 1874-58-4
• PubChem SID: 162094616
• PubChem CID: 74644

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3484733
• LogD (pH = 7.4): 2.353872
• Log P: 2.354228
• Molar Refractivity: 75.5862 cm^3
• Polarizability: 27.841764 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.539058

DETAILS

MP Biomedicals - 05207459

MP Biomedicals Rare Chemical collection