3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid | 2112731-59-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 生物素及其衍生物
• 英文名称: 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• CAS: 2112731-59-4
• 化学式: C₂₅H₄₄N₆O₉S
• 分子量: 604.725
• InChiKey: OZNKRLXUFZIVFG-HFMPRLQTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.41
• 重原子数：
  41.0
• 可旋转键数：
  26.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  193.65
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  N-(2-aminoethyl)-2-(3,4-dioxocyclohexyl)acetamide 、 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  [EN] CONJUGATION REAGENTS AND METHODS USING 1,2-CYCLOHEXANEDIONES
  [FR] RÉACTIFS DE CONJUGAISON ET MÉTHODES UTILISANT DES 1,2-CYCLOHEXANEDIONES

  摘要：

  The present invention relates to methods to use cy clohexan- 1,2-dione (CHD) groups to attach labels, linkers, and other molecules to a target compound comprising a CHD-reactive group such as a guanidine, amidine, urea, thiourea and the like. Methods of the invention include milder conditions than those previously known for promoting reaction of CHD with CHD-reactive groups, which makes the methods suitable for use with base-sensitive compounds and complex biomolecules. Methods of the invention are especially useful for attaching linking and labeling groups to a peptide that comprises at least one arginine residue, and can also be used to link such peptides to other target molecules such as nucleic acids. The invention also provides CHD-containing conjugation reagents and compositions comprising CHD-containing intermediates, and precursors useful for making CHD-containing compounds that can be used in the methods of the invention.

  公开号：

  WO2022094148A1