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

• ChemBase ID: 813760
• Molecular Formular: C6H5ClN4S
• Molecular Mass: 200.6487
• Monoisotopic Mass: 199.99234486
• SMILES: c1nc2c(nc(nc2[nH]1)SC)Cl
• Canonical SMILES: CSc1nc(Cl)c2c(n1)[nH]cn2
• InChI: InChI=1S/C6H5ClN4S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H,8,9,10,11)
• InChIKey: QZETWFFTPCZUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66191-23-9

CALCULATED PROPERTIES

• Acid pKa: 9.384664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8346282
• LogD (pH = 7.4): 1.8306627
• Log P: 1.8346807
• Molar Refractivity: 50.1564 cm^3
• Polarizability: 19.12673 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%