[(3S,4S)-3,4-二羟基-2,5-二氧代-6-膦酰氧基己基]磷酸二氢酯 | 39217-32-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: [(3S,4S)-3,4-二羟基-2,5-二氧代-6-膦酰氧基己基]磷酸二氢酯
• 英文名称: D-threo-2,5-hexodiulose 1,6-biphosphate
• 英文别名: [(3S,4S)-3,4-dihydroxy-2,5-dioxo-6-phosphonooxyhexyl] dihydrogen phosphate
• CAS: 39217-32-8
• 化学式: C₆H₁₂O₁₂P₂
• 分子量: 338.102
• InChiKey: DFZUTNKDABGQHH-PHDIDXHHSA-N

物化性质

• 沸点：
  780.8±70.0 °C(Predicted)
• 密度：
  2.005±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -5.1
• 重原子数：
  20
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  208
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  5-酮果糖 在 氢氧化钾 、 pyruvate kinase 、 phosphofructo kinase 、 magnesium acetate 、 三乙醇胺盐酸盐 、 phosphoenolpyruvate potassium salt 、 5’-三磷酸腺苷 、 hexokinase 作用下， 以 水 为溶剂， 以60%的产率得到[(3S,4S)-3,4-二羟基-2,5-二氧代-6-膦酰氧基己基]磷酸二氢酯
  参考文献：
  名称：

  Structures of d-threo-2,5-hexodiulose 1-phosphate and d-threo-2,5-hexodiulose 1,6-bisphosphate (5-keto-d-fructose mono- and bis-phosphate) in solution by 13C-N.M.R. spectroscopy

  摘要：

  The mono- (2) and bis-phosphate (3) derivatives of D-threo-2,5-hexodiulose (1) (5-keto-D-fructose) were synthesized enzymically and purified by anion-exchange chromatography. The proportions, sizes of ring, and anomeric configurations were determined by F.t. 31P- and 13C-n.m.r. spectroscopy. Compound 2 was found to exist preponderantly (70-78%) in the beta-pyranose form with the remainder existing in the 2R,5R-furanose form. Compound 3 assumes two different furanose forms in solution, one (77-84%) being the 2R,5R-furanose form and the other the 2S,5R-furanose form.

  DOI：

  10.1016/s0008-6215(00)90386-0

文献信息

• Structures of d-threo-2,5-hexodiulose 1-phosphate and d-threo-2,5-hexodiulose 1,6-bisphosphate (5-keto-d-fructose mono- and bis-phosphate) in solution by 13C-N.M.R. spectroscopy
  作者：Loredana Butera、Sasha Englard、John S. Blanchard、Gad Avigad

  DOI：10.1016/s0008-6215(00)90386-0

  日期：1986.5

  The mono- (2) and bis-phosphate (3) derivatives of D-threo-2,5-hexodiulose (1) (5-keto-D-fructose) were synthesized enzymically and purified by anion-exchange chromatography. The proportions, sizes of ring, and anomeric configurations were determined by F.t. 31P- and 13C-n.m.r. spectroscopy. Compound 2 was found to exist preponderantly (70-78%) in the beta-pyranose form with the remainder existing in the 2R,5R-furanose form. Compound 3 assumes two different furanose forms in solution, one (77-84%) being the 2R,5R-furanose form and the other the 2S,5R-furanose form.