6-(hexylsulfanyl)-7H-purine

• ChemBase ID: 107709
• Molecular Formular: C11H16N4S
• Molecular Mass: 236.33654
• Monoisotopic Mass: 236.10956753
• SMILES: CCCCCCSc1ncnc2c1[nH]cn2
• Canonical SMILES: CCCCCCSc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)
• InChIKey: DPEYVWBFEYXFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hexylsulfanyl)-7H-purine
• IUPAC Traditional name: 6-(hexylsulfanyl)-7H-purine
• Synonyms: 6-n-HEXYLMERCAPTOPURINE

Database IDs

• CAS Number: 37109-78-7
• PubChem SID: 162094036
• PubChem CID: 95191

CALCULATED PROPERTIES

• Acid pKa: 8.961463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9164941
• LogD (pH = 7.4): 2.9813316
• Log P: 2.9929311
• Molar Refractivity: 69.4028 cm^3
• Polarizability: 26.323223 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204683

MP Biomedicals Rare Chemical collection