5,6-diamino-4-sulfanylidene-1,2,3,4-tetrahydro(4,5-13C2)pyrimidin-2-one

• ChemBase ID: 166843
• Molecular Formular: C4H6N4OS
• Molecular Mass: 160.16694968
• Monoisotopic Mass: 160.03294151
• SMILES: [13c]1(c([nH]c(=O)[nH][13c]1=S)N)N
• Canonical SMILES: Nc1[nH]c(=O)[nH][13c](=S)[13c]1N
• InChI: InChI=1S/C4H6N4OS/c5-1-2(6)7-4(9)8-3(1)10/h5H2,(H4,6,7,8,9,10)/i1+1,3+1
• InChIKey: GXWCTUJSEWZPNM-ZKDXJZICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-4-sulfanylidene-1,2,3,4-tetrahydro(4,5-^1^3C₂)pyrimidin-2-one
• IUPAC Traditional name: 4,5-diamino-6-sulfanylidene-1,3-dihydro(5,6-^1^3C₂)pyrimidin-2-one
• Synonyms: 4,5-Diamino-6-mercapto-2-hydroxypyrimidine-13C2; 5,6-Diamino-3,4-dihydro-4-thioxo-2(1H)-pyrimidinone-13C2; 5,6-Diamino-4-thiouracil-13C2

Database IDs

• PubChem SID: 162260976
• PubChem CID: 71315902

CALCULATED PROPERTIES

• Acid pKa: 7.69064
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.3550317
• LogD (pH = 7.4): -1.5277336
• Log P: -1.350626
• Molar Refractivity: 50.5211 cm^3
• Polarizability: 15.230567 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416847

Labelled intermediate for the synthesis of Thiouric Acid.

REFERENCES

• Levin, G., et al.: J. Org. Chem., 25, 1752 (1960)
• Piper, J., et al.: J. Med. Chem., 36, 4161 (1993).