4,6-dihydroxy-2,5-dihydropyrimidine-2-thione

• ChemBase ID: 105460
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: OC1=NC(=S)N=C(O)C1
• Canonical SMILES: OC1=NC(=S)N=C(C1)O
• InChI: InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
• InChIKey: RVBUGGBMJDPOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxy-2,5-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4,6-dihydroxy-5H-pyrimidine-2-thione
• Synonyms: 4,6-Dihydroxy-2-mercaptopyrimidine; 2-THIOBARBITURIC ACID

Database IDs

• CAS Number: 504-17-6
• EC Number: 207-985-8
• PubChem SID: 162092688
• PubChem CID: 2723628

CALCULATED PROPERTIES

• Acid pKa: 6.1692786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26888576
• LogD (pH = 7.4): -1.125639
• Log P: 0.3538281
• Molar Refractivity: 34.6091 cm^3
• Polarizability: 13.238994 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-241°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CQ7700000

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02190284

Crystalline
Purity: 98%
Reagent for determination of N-acetylneuraminic acid.

REFERENCES

• Clin. Chem. , 19 : 1285, (1973).
• Anal. Biochem. , 63 : 464, (1975).