| 191284-83-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 191284-83-0
• 化学式: Al*C₄H₂FN₂O₂*C₆H₈N₃O₂*Cl*H₂O
• 分子量: 363.669
• InChiKey: TWASAXCNZCEPTO-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -7.34
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  190.36
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  5-氟脲嘧啶 、 D,L-histidine 、 aluminum chloride hexahydrate 在 triethyl orthoformate 、 NaOH 作用下， 以 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  5-Fluorouracil and 5-fluorouracil-histidine complexes with AlIII, CrIII and FeIII ions and their antitumour activity

  摘要：

  Complexes of the type [M(L-H)(OH)Cl], [Cr(L-H)(H2O)(2)(OH)Cl] and [M'(L-H)(L'-H)(H2O)Cl], where L = 5-fluorouracil; L' = histidine (HISD); M = Al-III or Fe-III and M' = Al-III, Cr-III or Fe-III were synthesized and characterized. The complexes are insoluble in water and common organic solvents. 5-Fluorouracil is coordinated to the metal ion through the O atom of C-(4)=O and the N atom of N-(1) while histidine coordinates through the O atom of -COO- and the N atom of -NH2 groups. The mu(eff) values, electronic spectral bands and ESR spectra suggest a polymeric 6-coordinate spin free octahedral stereochemistry for Cr-III and Fe-III complexes. The in vivo antitumour effect of 5-fluorouracil and its complexes was examined on C3H/He mice against P815 murine mastocytoma. As evident from their T/C values Cr-III and Fe-III complexes display significant and higher antitumour activity compared to 5-fluorouracil while the Al-III complexes show lower activity. The in vitro results of the complexes on the same cells indicate that Cr-III and Fe-III complexes show higher inhibition on H-3-thymidine and H-3-uridine incorporation in DNA and RNA replication, respectively. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0277-5387(96)00551-7