5-sulfanyl-[1,3]thiazolo[5,4-d]pyrimidin-7-ol

• ChemBase ID: 286661
• Molecular Formular: C5H3N3OS2
• Molecular Mass: 185.22682
• Monoisotopic Mass: 184.97175373
• SMILES: n1c2c(c(nc1S)O)ncs2
• Canonical SMILES: Sc1nc(O)c2c(n1)scn2
• InChI: InChI=1S/C5H3N3OS2/c9-3-2-4(11-1-6-2)8-5(10)7-3/h1H,(H2,7,8,9,10)
• InChIKey: OZJQUKPANHQMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanyl-[1,3]thiazolo[5,4-d]pyrimidin-7-ol
• IUPAC Traditional name: 5-sulfanyl-[1,3]thiazolo[5,4-d]pyrimidin-7-ol
• Synonyms: 5-sulfanyl-[1,3]thiazolo[5,4-d]pyrimidin-7-ol

Database IDs

• MDL Number: MFCD18642514
• PubChem SID: 180672192
• PubChem CID: 20231046

CALCULATED PROPERTIES

• Acid pKa: 8.626769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6199967
• LogD (pH = 7.4): 1.5962363
• Log P: 1.6203089
• Molar Refractivity: 43.9958 cm^3
• Polarizability: 16.960005 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%