6-amino-3-(2H3)methyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 160343
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1(c(=O)[nH]c(c(c1=O)N=O)N)C
• Canonical SMILES: O=Nc1c(N)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C5H6N4O3/c1-9-4(10)2(8-12)3(6)7-5(9)11/h6H2,1H3,(H,7,11)
• InChIKey: GUDXLMQIDACJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-(^2H₃)methyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-3-(^2H₃)methyl-5-nitroso-1H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-3-methyl-5-nitrosopyrimidine-2,4-dione-d3; 6-Amino-5-nitroso-3-methyluracil-d3

Database IDs

• PubChem SID: 162254478
• PubChem CID: 71313322

CALCULATED PROPERTIES

• Acid pKa: 9.944696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.432278
• LogD (pH = 7.4): -1.4334781
• Log P: -1.4322548
• Molar Refractivity: 47.3477 cm^3
• Polarizability: 13.856891 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Purple Solid

DETAILS

Toronto Research Chemicals - A618447

Possible inhibitor of Superoxide Dismutase.

REFERENCES

• Sanchez-Moreno, M., et al.: Pharmacol., 52, 61 (1996)