Acetic acid (2R,3R,5S)-2-(4-benzoylamino-2-oxo-2H-pyrimidin-1-yl)-5-hydroxymethyl-tetrahydro-furan-3-yl ester | 189026-00-4

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘧啶核苷
• 英文名称: Acetic acid (2R,3R,5S)-2-(4-benzoylamino-2-oxo-2H-pyrimidin-1-yl)-5-hydroxymethyl-tetrahydro-furan-3-yl ester
• 英文别名: 2'-O-Acetyl-N-benzoyl-3'-deoxycytidine；[(2R,3R,5S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
• CAS: 189026-00-4
• 化学式: C₁₈H₁₉N₃O₆
• 分子量: 373.365
• InChiKey: BVQPGHKBFDHMBK-JJRVBVJISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Acetic acid (2R,3R,5S)-2-(4-benzoylamino-2-oxo-2H-pyrimidin-1-yl)-5-hydroxymethyl-tetrahydro-furan-3-yl ester 在 溶剂黄146 作用下， 以 水 为溶剂， 反应 0.5h， 生成 Phosphoric acid (2R,3R,5S)-2-(2-amino-6-oxo-1,6-dihydro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3-yl ester (2S,4R,5R)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-4-hydroxy-tetrahydro-furan-2-ylmethyl ester
  参考文献：
  名称：

  Synthesis and FAB Mass Spectroscopical Studies on 2′,5′-Dinucleoside-Monophosphates⁺

  摘要：

  Synthesis and fast atom bombardment studies on a few 2',5'- and 3',5'-linked dinucleoside-monophosphates are presented. The results indicate that both the isomers exhibit similar fragmentation pattern.

  DOI：

  10.1080/07328319708002517
• 作为产物：
  描述：

  N-苯甲酰基-5'-O-[二(4-甲氧基苯基)(苯基)甲基]-3'-脱氧胞苷 在 苯磺酰胺 作用下， 以 吡啶 、 甲醇 、 氯仿 为溶剂， 反应 6.5h， 生成 Acetic acid (2R,3R,5S)-2-(4-benzoylamino-2-oxo-2H-pyrimidin-1-yl)-5-hydroxymethyl-tetrahydro-furan-3-yl ester
  参考文献：
  名称：

  Synthesis and FAB Mass Spectroscopical Studies on 2′,5′-Dinucleoside-Monophosphates⁺

  摘要：

  Synthesis and fast atom bombardment studies on a few 2',5'- and 3',5'-linked dinucleoside-monophosphates are presented. The results indicate that both the isomers exhibit similar fragmentation pattern.

  DOI：

  10.1080/07328319708002517

文献信息

• Synthesis and FAB Mass Spectroscopical Studies on 2′,5′-Dinucleoside-Monophosphates⁺
  作者：Anil Kumar、Seturam B. Katti、Kunnath P. Madhusudanan

  DOI：10.1080/07328319708002517

  日期：1997.1

  Synthesis and fast atom bombardment studies on a few 2',5'- and 3',5'-linked dinucleoside-monophosphates are presented. The results indicate that both the isomers exhibit similar fragmentation pattern.