5-fluoro(2-13C,1,3-15N2)-1,3-diazinane-2,4-dione

• ChemBase编号: 168980
• 分子式: C4H5FN2O2
• 平均质量: 135.07257583
• 单一同位素质量: 135.03093025
• SMILES: C1(=O)C(C[15NH][13C](=O)[15NH]1)F
• Canonical SMILES: FC1C[15NH][13C](=O)[15NH]C1=O
• InChI: InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/i4+1,6+1,7+1
• InChIKey: RAIRJKWTBBDDAR-XZQGXACKSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro(2-^1^3C,1,3-^1^5N₂)-1,3-diazinane-2,4-dione
• IUPAC传统名: 5-fluoro(2-^1^3C,1,3-^1^5N₂)-1,3-diazinane-2,4-dione
• 别名: 5,6-Dihydro-5-fluorouracil-13C,15N2; 5-Fluoro-5,6-dihydrouracil-13C,15N2; 5-Fluorodihydrouracil-13C,15N2; 5-Fluorohydrouracil-13C,15N2; 5-DHFU-13C,15N2; 5-Fluorodihydropyrimidine-2,4-dione-13C,15N2

登记号

• CAS号: 1189492-99-6
• PubChem SID: 162263112
• PubChem CID: 45039276

理论计算性质

• Acid pKa: 10.258623
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0372819
• LogD (pH = 7.4): -1.0378685
• Log P: -1.0372744
• 摩尔折射率: 25.3916 cm^3
• 极化性: 9.838935 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 237-239°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F591027

A labelled metabolite of 5-Fluorouracil (F596000).

参考文献

• Bocci, G., et al.: Eur. J. Clin. Pharmacol., 58, 593 (2002)
• Longley, D.B., Nature Rev. Cancer, 3, 330 (2002)
• Fischel, J., et al.: Anti-Cancer Drugs, 15, 969 (2004)