4-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxy-1-(2-nitrophenyl)propoxy]-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxybutanoic acid | 213541-74-3

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 核糖核苷3'-磷酸盐
• 英文名称: 4-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxy-1-(2-nitrophenyl)propoxy]-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxybutanoic acid
• CAS: 213541-74-3
• 化学式: C₆₇H₁₁₈N₇O₅₃P₇
• 分子量: 2086.51
• InChiKey: CZPAROPORUZFAD-LMIPHZFPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.7
• 重原子数：
  134
• 可旋转键数：
  84
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  835
• 氢给体数：
  13
• 氢受体数：
  53

反应信息

• 作为反应物：
  描述：

  4-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxy-1-(2-nitrophenyl)propoxy]-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxybutanoic acid 在 shrimp alkaline phosphatase 、 三羟甲基氨基甲烷盐酸盐 、 magnesium chloride 作用下， 以 水 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Multifunctional dinucleotide analogs for the generation of complex RNA conjugates

  摘要：

  Oligonucleotide conjugates are needed for in vitro selection schemes aiming at reactions between small, organic reactants. A general strategy is provided for the generation of the required RNA reactant conjugates based on multifunctional dinucleotide analogs. These modified dinucleotides allow for enzymatic ligation to native or enzymatically transcribed RNAs. They further contain a flexible polyethylene glycol spacer for correct spatial positioning and a photolabile cleavage site for selective release. The dinucleotides can be derivatized with the desired organic compounds by activated ester chemistry as was demonstrated by coupling to several nucleobases and nucleotides. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)01114-5
• 作为产物：
  描述：

  Diisopropyl-phosphoramidous acid 3-[bis-(4-methoxy-phenyl)-phenyl-methoxy]-1-(2-nitro-phenyl)-propyl ester 2-cyano-ethyl ester 、 alkaline earth salt of/the/ methylsulfuric acid 生成 4-[2-[2-[2-[2-[2-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxy-1-(2-nitrophenyl)propoxy]-hydroxy-oxidophosphaniumyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-oxidophosphaniumyl]oxybutanoic acid
  参考文献：
  名称：

  A novel carboxy-functionalized photocleavable dinucleotide analog for the selection of RNA catalysts

  摘要：

  A new multifunctional dinucleotide analog is synthesized for the application in in vitro selection experiments with linker-coupled reactants. For this purpose it contains a 5'-pCC ligation site, three flexible hexaethylene glycol spacers, a photocleavable o-nitrobenzyl unit and a 3'-terminal carboxy-function which can be derivatized with potential reactants as demonstrated with three model compounds. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)01265-9

文献信息

• Multifunctional dinucleotide analogs for the generation of complex RNA conjugates
  作者：Felix Hausch、Andres Jäschke

  DOI：10.1016/s0040-4020(00)01114-5

  日期：2001.2

  Oligonucleotide conjugates are needed for in vitro selection schemes aiming at reactions between small, organic reactants. A general strategy is provided for the generation of the required RNA reactant conjugates based on multifunctional dinucleotide analogs. These modified dinucleotides allow for enzymatic ligation to native or enzymatically transcribed RNAs. They further contain a flexible polyethylene glycol spacer for correct spatial positioning and a photolabile cleavage site for selective release. The dinucleotides can be derivatized with the desired organic compounds by activated ester chemistry as was demonstrated by coupling to several nucleobases and nucleotides. (C) 2001 Elsevier Science Ltd. All rights reserved.
• A novel carboxy-functionalized photocleavable dinucleotide analog for the selection of RNA catalysts
  作者：Felix Hausch、Andres Jäschke

  DOI：10.1016/s0040-4039(98)01265-9

  日期：1998.8

  A new multifunctional dinucleotide analog is synthesized for the application in in vitro selection experiments with linker-coupled reactants. For this purpose it contains a 5'-pCC ligation site, three flexible hexaethylene glycol spacers, a photocleavable o-nitrobenzyl unit and a 3'-terminal carboxy-function which can be derivatized with potential reactants as demonstrated with three model compounds. (C) 1998 Elsevier Science Ltd. All rights reserved.