N-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzamide;chloride | 1058592-94-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzamide;chloride
• CAS: 1058592-94-1
• 化学式: C₄₆H₆₇N₁₀O₁₃S*Cl
• 分子量: 1035.62
• InChiKey: NYKYFDTYMZSHFU-MYMXEJHWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.76
• 重原子数：
  71
• 可旋转键数：
  15
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  443
• 氢给体数：
  15
• 氢受体数：
  23

反应信息

• 作为产物：
  描述：

  在 1,2-乙二硫醇 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以90%的产率得到N-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzamide;chloride
  参考文献：
  名称：

  Molecular recognition of a DNA:RNA hybrid: Sub-nanomolar binding by a neomycin–methidium conjugate

  摘要：

  A novel neomycin-methidium conjugate was synthesized. The covalent linkage of the aminoglycoside to an intercalator, a derivative of ethidium bromide, results in a new conjugate capable of selective recognition of the DNA:RNA hybrid duplex. Spectroscopic methods: UV, CD, fluorescence, and calorimetric techniques: DSC and ITC were used to characterize the sub-nanomolar binding displayed by the conjugate for the DNA: RNA hybrid duplex, poly(dA):poly(rU). (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.090