6-[2-(methylsulfanyl)phenyl]-9H-purine

• ChemBase ID: 764421
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: c12c(c3c(SC)cccc3)ncnc1[nH]cn2
• Canonical SMILES: CSc1ccccc1c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H10N4S/c1-17-9-5-3-2-4-8(9)10-11-12(15-6-13-10)16-7-14-11/h2-7H,1H3,(H,13,14,15,16)
• InChIKey: PVVDEBAJQMQEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(methylsulfanyl)phenyl]-9H-purine
• IUPAC Traditional name: 6-[2-(methylsulfanyl)phenyl]-9H-purine
• Synonyms: 6-[2-(methylthio)phenyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.206161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3601987
• LogD (pH = 7.4): 2.364054
• Log P: 2.3647485
• Molar Refractivity: 69.1085 cm^3
• Polarizability: 28.08246 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.09
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2