2-(benzylsulfanyl)-6-chloro-8-methyl-9H-purine

• ChemBase ID: 813762
• Molecular Formular: C13H11ClN4S
• Molecular Mass: 290.77124
• Monoisotopic Mass: 290.03929505
• SMILES: c1(nc2c(nc(nc2[nH]1)SCc1ccccc1)Cl)C
• Canonical SMILES: Cc1nc2c([nH]1)nc(nc2Cl)SCc1ccccc1
• InChI: InChI=1S/C13H11ClN4S/c1-8-15-10-11(14)17-13(18-12(10)16-8)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17,18)
• InChIKey: SYUSEOOFZUPRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-6-chloro-8-methyl-9H-purine
• IUPAC Traditional name: 2-(benzylsulfanyl)-6-chloro-8-methyl-9H-purine
• Synonyms: 2-(benzylthio)-6-chloro-8-methyl-9H-purine

Database IDs

• CAS Number: 1027419-96-0

CALCULATED PROPERTIES

• Acid pKa: 9.985203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5784242
• LogD (pH = 7.4): 3.5774515
• Log P: 3.5784407
• Molar Refractivity: 79.2589 cm^3
• Polarizability: 30.438026 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%