2-[4-[2-[[1-[[3,5-Bis[[4-[[[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) | 1034119-03-3

• 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-[4-[2-[[1-[[3,5-Bis[[4-[[[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• CAS: 1034119-03-3
• 化学式: C₆₆H₉₃Gd₃N₂₄O₂₁
• 分子量: 2030.36
• InChiKey: SYBNLMAIKIZWAM-UHFFFAOYSA-E

计算性质

• 辛醇/水分配系数(LogP)：
  -20.13
• 重原子数：
  114
• 可旋转键数：
  27
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  580
• 氢给体数：
  3
• 氢受体数：
  39

反应信息

• 作为产物：
  描述：

  1-{2-[(prop-2-ynyl)amino]-2-oxoethyl}-4,7,10- tris(carboxymethyl)-1,4,7,10-tetraazacyclododecyl gladolinium(III) 、 1,3,5-三(叠氮甲基)苯 在 铜 、 sodium ascorbate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-[4-[2-[[1-[[3,5-Bis[[4-[[[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
  参考文献：
  名称：

  Synthesis of Multimeric MR Contrast Agents for Cellular Imaging

  摘要：

  We have prepared a series of molecular multimeric MR contrast agents for cell labeling that are easy to synthesize, relatively low molecular weight, and biocompatible. The relaxivities of the agents range from 17 to 85 mM(-1)s(-1). Cellular uptake is concentration dependent and viability is excellent. MR images of cell pellets reveal a marked increase in observed signal intensity.

  DOI：

  10.1021/ja0777990

文献信息

• Synthesis of Multimeric MR Contrast Agents for Cellular Imaging
  作者：Ying Song、Ellen K. Kohlmeir、Thomas J. Meade

  DOI：10.1021/ja0777990

  日期：2008.5.1

  We have prepared a series of molecular multimeric MR contrast agents for cell labeling that are easy to synthesize, relatively low molecular weight, and biocompatible. The relaxivities of the agents range from 17 to 85 mM(-1)s(-1). Cellular uptake is concentration dependent and viability is excellent. MR images of cell pellets reveal a marked increase in observed signal intensity.