(2S,4S)-2-(3-Hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl)-thiazolidine-4-carboxylic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,4S)-2-(3-Hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl)-thiazolidine-4-carboxylic acid
• 英文别名: (2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid；(2S,4S)-2-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
• 化学式: C₁₁H₁₅N₂O₇PS
• 分子量: 350.289
• InChiKey: CXFXHBNEDOKOBZ-XCBNKYQSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.8
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  175
• 氢给体数：
  5
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  (2S,4S)-2-(3-Hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl)-thiazolidine-4-carboxylic acid 以 重水 为溶剂， 生成 (2S,4R)-2-(3-Hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl)-thiazolidine-4-carboxylic acid
  参考文献：
  名称：

  cis-trans isomerization of 2-(4-pyridyl)-substituted thiazolidine-4-carboxylic acids: pH dependence by1H and13C NMR

  摘要：

  AbstractThe presence of two diastereoisomeric thiazolidines obtained by the reaction of L‐cysteine or L‐cysteine ethyl ester and pyridoxal or pyridoxal‐5‐phosphate is demonstrated by 1H and 13CNMR spectroscopy. Fast interconversion of isomers occurs in neutral or alkaline solution.

  DOI：

  10.1002/mrc.1270200304
• 作为产物：
  描述：

  (2S,4R)-2-(3-Hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl)-thiazolidine-4-carboxylic acid 以 重水 为溶剂， 生成 (2S,4S)-2-(3-Hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl)-thiazolidine-4-carboxylic acid
  参考文献：
  名称：

  cis-trans isomerization of 2-(4-pyridyl)-substituted thiazolidine-4-carboxylic acids: pH dependence by1H and13C NMR

  摘要：

  AbstractThe presence of two diastereoisomeric thiazolidines obtained by the reaction of L‐cysteine or L‐cysteine ethyl ester and pyridoxal or pyridoxal‐5‐phosphate is demonstrated by 1H and 13CNMR spectroscopy. Fast interconversion of isomers occurs in neutral or alkaline solution.

  DOI：

  10.1002/mrc.1270200304