2-[[2-[Carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]acetic acid | 165459-54-1

• 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
• 英文名称: 2-[[2-[Carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]acetic acid
• 英文别名: 2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]acetic acid
• CAS: 165459-54-1
• 化学式: C₁₈H₂₉N₅O₁₂
• 分子量: 507.455
• InChiKey: HKZACYLJENRTAM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -9.8
• 重原子数：
  35
• 可旋转键数：
  20
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  254
• 氢给体数：
  7
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  二亚乙基三胺五乙酸二酐 、 聚甘氨酸 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 2-[[2-[Carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]acetic acid
  参考文献：
  名称：

  Synthesis and in vitro studies of Gd–DTPA derivatives as new potential MRI contrast agents

  摘要：

  A new type of dendritic molecules, Gd-DTPA derivatives, which work as a functionalized ligand coordinating gadolinium(III) ion at the center of their frameworks with different terminal moieties on the molecular surfaces, was readily synthesized with high yield. The structures were established by H-1, C-13 NMR, and mass spectral studies. In vitro studies showed them to have enhanced r(1) value in albumin medium and good potentiality as MRI contrast agent. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2010.02.138