Acetic acid (2S,3R,4S)-2-(4,6-dihydroxy-4,6-dioxo-4λ⁵,6λ⁵-[1,3,5,2,4,6]trioxatriphosphinan-2-yloxymethyl)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester | 1055038-31-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Acetic acid (2S,3R,4S)-2-(4,6-dihydroxy-4,6-dioxo-4λ⁵,6λ⁵-[1,3,5,2,4,6]trioxatriphosphinan-2-yloxymethyl)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester
• 英文别名: [(2S,3R,4S)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4lambda5,6lambda5-trioxatriphosphinan-2-yl)oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate；[(2S,3R,4S)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• CAS: 1055038-31-7
• 化学式: C₁₂H₁₇N₂O₁₃P₃
• 分子量: 490.194
• InChiKey: QSNYEXYQJQPDGZ-LPEHRKFASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.1
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  197
• 氢给体数：
  3
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  Acetic acid (2S,3R,4S)-2-(4,6-dihydroxy-4,6-dioxo-4λ⁵,6λ⁵-[1,3,5,2,4,6]trioxatriphosphinan-2-yloxymethyl)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 在 吡啶 、 碘 、 D-72 resin (Na⁽¹⁺⁾ form) 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  Synthesis of Isonucleoside 5′-Triphosphates

  摘要：

  A series of isonucleoside 5'-triphosphates were synthesized via a rapid and efficient method. The structures of the triphosphates (8a-8d) were characterized by (PNMR)-P-31 and TOF-MS.

  DOI：

  10.1081/scc-120020202
• 作为产物：
  描述：

  [(2S,3R,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate 在 吡啶 、 三正丁胺 、 三丁基焦磷酸铵 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 生成 Acetic acid (2S,3R,4S)-2-(4,6-dihydroxy-4,6-dioxo-4λ⁵,6λ⁵-[1,3,5,2,4,6]trioxatriphosphinan-2-yloxymethyl)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester
  参考文献：
  名称：

  Synthesis of Isonucleoside 5′-Triphosphates

  摘要：

  A series of isonucleoside 5'-triphosphates were synthesized via a rapid and efficient method. The structures of the triphosphates (8a-8d) were characterized by (PNMR)-P-31 and TOF-MS.

  DOI：

  10.1081/scc-120020202