6-(butylsulfanyl)-7H-purine

• ChemBase ID: 109482
• Molecular Formular: C9H12N4S
• Molecular Mass: 208.28338
• Monoisotopic Mass: 208.0782674
• SMILES: CCCCSc1ncnc2c1[nH]cn2
• Canonical SMILES: CCCCSc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C9H12N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
• InChIKey: VSDRAVPZXXXJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(butylsulfanyl)-7H-purine
• IUPAC Traditional name: purine, 6-(butylthio)-
• Synonyms: 6-N-BUTYLMERCAPTOPURINE

Database IDs

• CAS Number: 5069-82-9
• PubChem SID: 162089309
• PubChem CID: 78755

CALCULATED PROPERTIES

• Acid pKa: 8.961463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0273566
• LogD (pH = 7.4): 2.0921943
• Log P: 2.1037939
• Molar Refractivity: 60.200798 cm^3
• Polarizability: 22.639198 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211221

MP Biomedicals Rare Chemical collection