5-hydroxy(2-13C,1,3-15N2)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 166790
• Molecular Formular: C4H4N2O4
• Molecular Mass: 147.06503263
• Monoisotopic Mass: 147.01453124
• SMILES: C1(C(=O)[15NH][13C](=O)[15NH]C1=O)O
• Canonical SMILES: OC1C(=O)[15NH][13C](=O)[15NH]C1=O
• InChI: InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)/i4+1,5+1,6+1
• InChIKey: BVEWMNTVZPFPQI-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy(2-^1^3C,1,3-^1^5N₂)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-hydroxy(2-^1^3C,1,3-^1^5N₂)-1,3-diazinane-2,4,6-trione
• Synonyms: 5-Hydroxy-2,4,6(1H,3H,5H)-pyrimidinetrione-13C,15N2; 5-Hydroxybarbituric Acid-13C,15N2; Dialuric Acid-13C,15N2; 2,4,5,6-Pyrimidinetetrol-13C,15N2; 5,6-Dihydroxyuracil-13C,15N2; Dialuric Acid-13C,15N2

Database IDs

• PubChem SID: 162260923
• PubChem CID: 71315883

CALCULATED PROPERTIES

• Acid pKa: 4.621296
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9164376
• LogD (pH = 7.4): -4.6076927
• Log P: -1.9862015
• Molar Refractivity: 27.313 cm^3
• Polarizability: 10.856518 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416017

Labelled Dialuric acid (D416015). Dialuric acid is a metabolite of Alloxan. Dialuric acid is used for testing nutritional vitamin E status.

REFERENCES

• Heikkila, R., et al.: Biochem. Pharmacol., 25, 1085 (1976)
• Bromme, H., et al.: Horm. Metab. Res., 34, 62 (1976)
• Elsner, M., et al.: Diabetologia, 46, 1713 (1976)