6-(heptylsulfanyl)-9H-purine

• ChemBase ID: 132013
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: CCCCCCCSc1c2c([nH]cn2)ncn1
• Canonical SMILES: CCCCCCCSc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H18N4S/c1-2-3-4-5-6-7-17-12-10-11(14-8-13-10)15-9-16-12/h8-9H,2-7H2,1H3,(H,13,14,15,16)
• InChIKey: AJMDBPAFRPBUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(heptylsulfanyl)-9H-purine
• IUPAC Traditional name: 6-(heptylsulfanyl)-9H-purine
• Synonyms: 6-n-Heptylmercaptopurine

Database IDs

• CAS Number: 83277-80-9
• EC Number: 280-364-7
• MDL Number: MFCD00022660
• PubChem SID: 24895607; 162226290
• PubChem CID: 95192

CALCULATED PROPERTIES

• Acid pKa: 9.919912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4176462
• LogD (pH = 7.4): 3.4771464
• Log P: 3.4799573
• Molar Refractivity: 72.3836 cm^3
• Polarizability: 28.164505 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter