5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase编号: 169016
• 分子式: C9H11FN2O5
• 平均质量: 249.17191583
• 单一同位素质量: 249.06262431
• SMILES: [C@H]1(C[C@@H](O[C@@H]1CO)[15n]1cc(c(=O)[15nH][13c]1=O)F)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)[15n]1cc(F)c(=O)[15nH][13c]1=O
• InChI: InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6-,7-/m1/s1/i9+1,11+1,12+1
• InChIKey: ODKNJVUHOIMIIZ-AXIBHTRXSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC传统名: 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](2-^1^3C,1,3-^1^5N₂)-3H-pyrimidine-2,4-dione
• 别名: 2’-Deoxy-5-fluorouridine-13C,15N2; 1-(2-Deoxy-β-D-ribofuranosyl)-5-fluorouracil-13C,15N2; 5-Fluoro-2’-deoxy-uridine-13C,15N2; NSC-27640-13C,15N2; FUDR-13C,15N2; Floxuridine-13C,15N2

登记号

• PubChem SID: 162263148
• PubChem CID: 46781591

理论计算性质

• Acid pKa: 7.678643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3179972
• LogD (pH = 7.4): -1.4962441
• Log P: -1.3151612
• 摩尔折射率: 51.2578 cm^3
• 极化性: 20.081879 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 139-141°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F405872

Labelled Floxuridine. Antiviral; antineoplastic.

参考文献

• Harris, M., et al.: Biophys. J., 4, 203 (1964)