8-((4-((4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)benzyl)amino)-8-oxooctanoic acid | 1532540-03-6

• 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: 8-((4-((4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)benzyl)amino)-8-oxooctanoic acid
• CAS: 1532540-03-6
• 化学式: C₂₉H₃₃N₇O₅
• 分子量: 559.625
• InChiKey: QHDWSIIGGHTWHY-UHFFFAOYSA-N

物化性质

• 熔点：
  199-201 °C
• 密度：
  1.337±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.49
• 重原子数：
  41.0
• 可旋转键数：
  15.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  185.21
• 氢给体数：
  5.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  8-((4-((4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)benzyl)amino)-8-oxooctanoic acid 、 在 O-(N-succinimidyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.33h， 以38%的产率得到
  参考文献：
  名称：

  Luminescent Lanthanide Cryptates: from the Bench to the Bedside

  摘要：

  The design and application of luminescent lanthanide cryptates for sensing biological interactions is highlighted through the review of the work performed in our laboratory and with academic collaborations. The path from the initial applications probing biochemical interaction in vitro to "state-of-the-art" cellular assays toward clinical applications using homogeneous time-resolved fluorescence technology is described. An overview of the luminescent lanthanide macrocyclic compounds developed at Cisbio in the recent past is given with an emphasis on specific constraints required by specific applications. Recent assays for drug-discovery and diagnostic purposes using both antibody-based and suicide-enzyme-based technology are illustrated. New perspectives in the field of molecular medicine and time-resolved microscopy are discussed.

  DOI：

  10.1021/ic402234k
• 作为产物：
  描述：

  methyl 8-((4-((4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)benzyl)amino)-8-oxooctanoate 在 sodium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 以42%的产率得到8-((4-((4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)benzyl)amino)-8-oxooctanoic acid
  参考文献：
  名称：

  Luminescent Lanthanide Cryptates: from the Bench to the Bedside

  摘要：

  The design and application of luminescent lanthanide cryptates for sensing biological interactions is highlighted through the review of the work performed in our laboratory and with academic collaborations. The path from the initial applications probing biochemical interaction in vitro to "state-of-the-art" cellular assays toward clinical applications using homogeneous time-resolved fluorescence technology is described. An overview of the luminescent lanthanide macrocyclic compounds developed at Cisbio in the recent past is given with an emphasis on specific constraints required by specific applications. Recent assays for drug-discovery and diagnostic purposes using both antibody-based and suicide-enzyme-based technology are illustrated. New perspectives in the field of molecular medicine and time-resolved microscopy are discussed.

  DOI：

  10.1021/ic402234k