5-(2,3-dihydroxypropanoylamino)-1-N-[5-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]-3-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]ethyl]pentyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide | 1310712-52-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-(2,3-dihydroxypropanoylamino)-1-N-[5-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]-3-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]ethyl]pentyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
• CAS: 1310712-52-7
• 化学式: C₅₅H₇₀I₉N₉O₂₁
• 分子量: 2335.35
• InChiKey: UBLUWHDIGPZROL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  94
• 可旋转键数：
  33
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  452
• 氢给体数：
  15
• 氢受体数：
  21

反应信息

• 作为产物：
  描述：

  在 氨 作用下， 以 甲醇 为溶剂， 生成 5-(2,3-dihydroxypropanoylamino)-1-N-[5-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]-3-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]ethyl]pentyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
  参考文献：
  名称：

  The synthesis and evaluation of trimeric X-ray contrast agents

  摘要：

  Novel trimeric iodinated contrast agents with low osmolality have been prepared and evaluated with the aim of improving the already good safety profile of such agents. While the aim of low osmolality was achieved, the viscosity of the trimeric agents was found to be generally higher than current dimeric agents in clinical use. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.04.010