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

• ChemBase编号: 176097
• 分子式: C4H4KN3O5
• 平均质量: 218.15549637
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: potassium 4,6-dioxo-1,5-dihydro(4,6-^1^3C₂,1,3,5-^1^5N₃)-1,3,5-triazine-2-carboxylate hydrate
• 别名: 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

登记号

• PubChem SID: 164232007
• PubChem CID: 46782653

理论计算性质

• Acid pKa: 2.1398325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.324367
• LogD (pH = 7.4): -5.0753746
• Log P: -1.1811138
• 摩尔折射率: 40.5402 cm^3
• 极化性: 11.362045 Å^3
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Beige Solid
• 熔点: >250°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O870062

Antitumor effect potentiator and antitumor agent.

参考文献

• 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