2-sulfanylpteridin-4-ol

• ChemBase ID: 108235
• Molecular Formular: C6H4N4OS
• Molecular Mass: 180.18716
• Monoisotopic Mass: 180.01058177
• SMILES: Oc1nc(S)nc2c1nccn2
• Canonical SMILES: Sc1nc2nccnc2c(n1)O
• InChI: InChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
• InChIKey: VSPCYUNOZPCHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpteridin-4-ol
• IUPAC Traditional name: 2-sulfanylpteridin-4-ol
• Synonyms: 4-HYDROXY-2-MERCAPTOPTERIDINE

Database IDs

• CAS Number: 52023-48-0
• PubChem SID: 162094130
• PubChem CID: 919948

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.76303816
• LogD (pH = 7.4): 0.74709344
• Log P: 0.76345795
• Molar Refractivity: 45.9377 cm^3
• Polarizability: 17.3291 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.767566
• H Acceptors: 5
• H Donor: 2

DETAILS

MP Biomedicals - 05206627

MP Biomedicals Rare Chemical collection