2-sulfanylpyrimidine-4,6-diol

• ChemBase ID: 69795
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: c1(nc(cc(n1)O)O)S
• Canonical SMILES: Oc1cc(O)nc(n1)S
• InChI: InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)
• InChIKey: STUQITWXBMZUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpyrimidine-4,6-diol
• IUPAC Traditional name: 4,6-dihydroxy-2-thiopyrimidine
• Synonyms: 4,6-Dihydroxy-2-mercaptopyrimidine; Hexahydropyrimidine-4,6-dione-2-thione; 2-Thio-4,6-dioxypyrimidine; NSC 4733; 2-Thiobarbituric Acid; 4,6-Dihydroxy-2-mercaptopyrimidine

Database IDs

• CAS Number: 504-17-6
• PubChem SID: 162035520
• PubChem CID: 1268265

CALCULATED PROPERTIES

• Acid pKa: 8.406274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4029946
• LogD (pH = 7.4): 1.3642874
• Log P: 1.4035131
• Molar Refractivity: 35.2669 cm^3
• Polarizability: 12.923484 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White to Yellow Solid
• Melting Point: >245°C (dec.)

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T344375

Used to quantitate lipopolysaccharides, carrageenan, and sialic acids. Used to detect lipid hydroperoxides and lipid oxidation.CONTROLLED SUBSTANCE