potassium 4,6-dioxo-1,4,5,6-tetrahydro(4,6-13C2,1,3,5-15N3)-1,3,5-triazine-2-carboxylate hydrate

• ChemBase ID: 176097
• Molecular Formular: C4H4KN3O5
• Molecular Mass: 218.15549637
• Monoisotopic Mass: 217.97661628
• SMILES: [15nH]1[13c](=O)[15n]c([15nH][13c]1=O)C(=O)[O-].O.[K+]
• Canonical SMILES: O=[13c]1[15nH][13c](=O)[15nH]c([15n]1)C(=O)[O-].O.[K+]
• InChI: InChI=1S/C4H3N3O4.K.H2O/c8-2(9)1-5-3(10)7-4(11)6-1;;/h(H,8,9)(H2,5,6,7,10,11);;1H2/q;+1;/p-1/i3+1,4+1,5+1,6+1,7+1
• InChIKey: KAISPCXZDYMVOB-YKHLTIOGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4,6-dioxo-1,4,5,6-tetrahydro(4,6-^1^3C₂,1,3,5-^1^5N₃)-1,3,5-triazine-2-carboxylate hydrate
• IUPAC Traditional name: potassium 4,6-dioxo-1,5-dihydro(4,6-^1^3C₂,1,3,5-^1^5N₃)-1,3,5-triazine-2-carboxylate hydrate
• Synonyms: 1,4,5,6-Tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic Acid Potassium Salt-13C2,15N3 Hydrate; Triazine-2,4-dione-6-carboxylic Acid-Potassium Salt-13C2,15N3 Hydrate; 5-Azaorotic Acid Potassium Salt-13C2,15N3 Hydrate; Oteracil Potassium Salt-13C2,15N3 Hydrate; Oxonic Acid -13C2,15N3 Potassium Salt Hydrate

Database IDs

• PubChem SID: 164232007
• PubChem CID: 46782653

CALCULATED PROPERTIES

• Acid pKa: 2.1398325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.324367
• LogD (pH = 7.4): -5.0753746
• Log P: -1.1811138
• Molar Refractivity: 40.5402 cm^3
• Polarizability: 11.362045 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Beige Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O870062

Antitumor effect potentiator and antitumor agent.

REFERENCES

• Chelbova, et al.: Biochem. Pharmacol., 19, 1785 (1970)
• Collins, J., et al.: Clin. Pharmacol. Ther., 28, 235 (1970)
• Hoff, P., et al.: Anticancer Drugs, 9, 479 (1970)
• Backus, H., et al.: Oncol. Res., 12, 231(1970)
• Peters, G., et al.: J. Clin. Oncol., 19