替格瑞洛杂质 | 1643378-47-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 中文名称: 替格瑞洛杂质
• 英文名称: (1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}-5-(propylthiouracil)-3H-[1,2,3]-triazophos-[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethyl)cyclopentane-1,2-diol
• 英文别名: (1S,2S,3R,5S)-3-[7-[(1R,2S)-2-(4-fluorophenyl)cyclopropylamino]-5-(propylthio)-3H-[1,2,3]-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol；(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol；(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
• CAS: 1643378-47-5
• 化学式: C₂₃H₂₉FN₆O₄S
• 分子量: 504.585
• InChiKey: ASMJTLOWUSPYAW-NGIYPOHESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  164
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol 在 盐酸 作用下， 以 水 、 甲苯 为溶剂， 以3.6 g的产率得到替格瑞洛杂质
  参考文献：
  名称：

  CN107513066

  摘要：

  公开号：

文献信息

• NEW USE OF TRIAZOLO(4,5-D)PYRIMIDINE DERIVATIVES FOR PREVENTION AND TREATMENT OF BACTERIAL INFECTION
  申请人：Université de Liège

  公开号：EP3292867A1

  公开（公告）日：2018-03-14

  Triazolo(4,5-d)pyrimidine derivatives for use in treatment or prevention of bacterial infection in a host mammal in need of such treatment or for use as inhibitor of biofilm formation on a surface of biomaterial or medical device, particularly of cardiovascular device such as prosthetic heart valve or pacemakers.

  三唑并(4,5-d)嘧啶衍生物，用于治疗或预防需要治疗的宿主哺乳动物的细菌感染，或用作生物材料或医疗器械（尤其是人工心脏瓣膜或心脏起搏器等心血管器械）表面生物膜形成的抑制剂。
• Use of triazolo(4,5-d)pyrimidine derivatives for prevention and treatment of bacterial infection
  申请人：Universite de Liege

  公开号：US10905691B2

  公开（公告）日：2021-02-02

  A method for treatment of a bacterial infection in a host mammal in need of such treatment or a method of administering to the host mammal an effective amount of a Triazolo(4,5-d)pyrimidine of formula(I): wherein R1 is C3-5 alkyl optionally substituted by one or more halogen atoms; R2 is a phenyl group, optionally substituted by one or more halogen atoms; R3 and R4 are both hydroxyl; R is XOH, wherein X is CH2, OCH2CH2, or a bond, and wherein when X is a bond, R is OH; or a pharmaceutical acceptable salt, provided that when X is CH2 or a bond, R1 is not propyl; when X is CH2 and R1 is CH2CH2CF3, butyl or pentyl, the phenyl group at R2 must be substituted by fluorine; when X is OCH2CH2 and R1 is propyl, the phenyl group at R2 must be substituted by fluorine.

  一种治疗需要此类治疗的宿主哺乳动物细菌感染的方法，或一种向宿主哺乳动物施用有效量的式(I)三唑并(4,5-d)嘧啶的方法： 其中 R1 是任选被一个或多个卤素原子取代的 C3-5 烷基；R2 是任选被一个或多个卤素原子取代的苯基；R3 和 R4 都是羟基；R 是 XOH，其中 X 是 CH2、O 或键，当 X 是键时，R 是 OH；或药物可接受的盐，条件是当 X 是 或键时，R1 不是丙基；当 X 是 且 R1 是 CF3、丁基或戊基时，R2 的苯基必须被氟取代；当 X 是 O 且 R1 是丙基时，R2 的苯基必须被氟取代。
• TRIAZOLO(4,5-D)PYRIMIDINE DERIVATIVES FOR USE IN THE PREVENTION AND TREATMENT OF BACTERIAL INFECTION
  申请人：Université de Liège

  公开号：EP3292867B1

  公开（公告）日：2019-05-15
• NEW USE OF TRIAZOLO(4,5-D)PYRIMIDINE DERIVATIVES FOR PREVENTION AND TREATMENT OF BACTERIAL INFECTION
  申请人：Université de Liège

  公开号：EP3509598B1

  公开（公告）日：2020-10-07
• NEW USE OF TRIAZOLO(4,5 D)PYRIMIDINE DERIVATIVES FOR PREVENTION AND TREATMENT OF BACTERIAL INFECTION
  申请人：Universite de Liege

  公开号：US20190194213A1

  公开（公告）日：2019-06-27

  Triazolo(4,5-d)pyrimidine derivatives for use in treatment or prevention of bacterial infection in a host mammal in need of such treatment or use as inhibitor of biofilm formation on a surface of biomaterial or medical device, particularly of cardiovascular device such as prosthetic heart valve or pacemakers.