1-[2-[N,N-bis-(2-trifluoroacetamidoethyl)amino]ethylamino]-5-(6-hydroxyhexylamino)anthraquinone | 933987-61-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 1-[2-[N,N-bis-(2-trifluoroacetamidoethyl)amino]ethylamino]-5-(6-hydroxyhexylamino)anthraquinone
• 英文别名: 2,2,2-trifluoro-N-[2-[2-[[5-(6-hydroxyhexylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]acetamide
• CAS: 933987-61-2
• 化学式: C₃₀H₃₅F₆N₅O₅
• 分子量: 659.629
• InChiKey: MPLISQHHTNBOAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  46
• 可旋转键数：
  17
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  140
• 氢给体数：
  5
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  1-[2-[N,N-bis-(2-trifluoroacetamidoethyl)amino]ethylamino]-5-(6-hydroxyhexylamino)anthraquinone 、 2-氰乙基N,N-二异丙基氯亚磷酰胺 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以35%的产率得到2-cyanoethyl 6-[1-[2-[N,N-bis-(2-trifluoroacetamidoethyl)amino]ethylamino]anthraquinon-5-yl]aminohexyl N,N-diisopropylphosphoramidite
  参考文献：
  名称：

  Synthesis and Duplex-Forming Property of Oligonucleotides Bearing a Novel Polyamine-Modified Intercalator at the Terminal or the Internal Position

  摘要：

  Novel oligonucleotides bearing a polyamine-intercalator conjugate modified at the terminal or the internal position were reported. These modified oligonucleotides showed duplex-stabilization effect, and the thermodynamic analysis and the salt concentration dependency of the duplex stability revealed that the polyamine moiety also acted as the duplex stabilizer by neutralization of the phosphate negative charge.

  DOI：

  10.1080/15257770600685982
• 作为产物：
  描述：

  1,5-二氯蒽醌 在 吡啶 、 三乙胺 作用下， 以 甲醇 、 xylene 为溶剂， 反应 19.0h， 生成 1-[2-[N,N-bis-(2-trifluoroacetamidoethyl)amino]ethylamino]-5-(6-hydroxyhexylamino)anthraquinone
  参考文献：
  名称：

  Synthesis and Duplex-Forming Property of Oligonucleotides Bearing a Novel Polyamine-Modified Intercalator at the Terminal or the Internal Position

  摘要：

  Novel oligonucleotides bearing a polyamine-intercalator conjugate modified at the terminal or the internal position were reported. These modified oligonucleotides showed duplex-stabilization effect, and the thermodynamic analysis and the salt concentration dependency of the duplex stability revealed that the polyamine moiety also acted as the duplex stabilizer by neutralization of the phosphate negative charge.

  DOI：

  10.1080/15257770600685982