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

• ChemBase ID: 813761
• Molecular Formular: C7H7ClN4S
• Molecular Mass: 214.67528
• Monoisotopic Mass: 214.00799492
• SMILES: c1(nc2c(nc(nc2[nH]1)SC)Cl)C
• Canonical SMILES: CSc1nc(Cl)c2c(n1)[nH]c(n2)C
• InChI: InChI=1S/C7H7ClN4S/c1-3-9-4-5(8)11-7(13-2)12-6(4)10-3/h1-2H3,(H,9,10,11,12)
• InChIKey: RKEBFIJQZVMGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99980-49-1

CALCULATED PROPERTIES

• Acid pKa: 9.987932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9577287
• LogD (pH = 7.4): 1.9567626
• Log P: 1.9577454
• Molar Refractivity: 54.5971 cm^3
• Polarizability: 20.880098 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%