6,7-dimethyl-2-sulfanylpteridin-4-ol

• ChemBase ID: 108095
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: Cc1nc2nc(S)nc(O)c2nc1C
• Canonical SMILES: Sc1nc(O)c2c(n1)nc(c(n2)C)C
• InChI: InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)
• InChIKey: FMPVXDGAZOSEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-sulfanylpteridin-4-ol
• IUPAC Traditional name: 6,7-dimethyl-2-sulfanylpteridin-4-ol
• Synonyms: 6,7-DIMETHYL-4-HYDROXY-2-MERCAPTOPTERIDINE

Database IDs

• CAS Number: 54030-51-2
• PubChem SID: 162094007
• PubChem CID: 5355833

CALCULATED PROPERTIES

• Acid pKa: 9.037323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.026087
• LogD (pH = 7.4): 1.0175048
• Log P: 1.0261983
• Molar Refractivity: 55.1207 cm^3
• Polarizability: 20.84175 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206066

MP Biomedicals Rare Chemical collection