isobutyric acid (2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-2-isobutyryloxymethyltetrahydrofuran-3-ylester | 1207518-71-5

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 吡咯并嘧啶核苷和核苷酸
• 英文名称: isobutyric acid (2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-2-isobutyryloxymethyltetrahydrofuran-3-ylester
• 英文别名: 3',5'-O-Diisobutyryl-2'-C-acetylene-7-deaza-7-carbamoyl-adenosine；[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• CAS: 1207518-71-5
• 化学式: C₂₂H₂₇N₅O₇
• 分子量: 473.486
• InChiKey: XEXIBCFENAZVIS-RHKYQUECSA-N

物化性质

• 沸点：
  720.5±60.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  34
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  182
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  1,2-anhydro-2-C-ethynyl-3,5-bis(4-methylbenzoyl)-α-D-ribofuranose 在 4-二甲氨基吡啶 、 ammonium hydroxide 、 sodium hydride 、 三乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 、 乙腈 、 mineral oil 为溶剂， 反应 4.67h， 生成 isobutyric acid (2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-2-isobutyryloxymethyltetrahydrofuran-3-ylester
  参考文献：
  名称：

  [EN] ALKYNYL NUCLEOSIDE ANALOGS FOR TREATMENT OF HEPATITIS E
  [FR] ANALOGUES NUCLÉOSIDIQUES D'ALCYNYLE POUR LE TRAITEMENT DE L'HÉPATITE E

  摘要：

  公开号：

  WO2021209425A9

文献信息

• [EN] NEW ANTIVIRAL MODIFIED NUCLEOSIDES<br/>[FR] NOUVEAUX NUCLÉOSIDES MODIFIÉS ANTIVIRAUX
  申请人：NOVARTIS AG

  公开号：WO2010015643A1

  公开（公告）日：2010-02-11

  This invention relates to novel compounds that have various medicinal applications, e.g. for the treatment and/or prevention of viral infections. wherein: X is CH or CR6; R1 is halogen, NR7R8 or OR9; R2 is H, halogen, or NR7R8; R3 is H, alkyl, alkenyl, alkynyl, aryl, cycloalkyl, heterocycloalkyl or heteroaryl, each of which is optionally substituted with one or more substituents; R4 is H, acyl or an amino acid ester; R5 is H, acyl or an amino acid ester; R6 is alkyl, alkenyl, alkynyl, aryl, cycloalkyl, heterocycloalkyl, heteroaryl, halogen, cyano, nitro, hydroxy, alkoxy, alkylthio, amino, alkylamino, carboxy, carboxamide or alkyloxycarbonyl, each of which is optionally substituted with one or more substituents; R7 and R8 are independently selected from the group consisting of H, alkyl, alkenyl, alkynyl, aryl, cycloalkyl, heterocycloalkyl, heteroaryl, amino, alkylamino, arylamino, hydroxy, alkoxy, arylcarbonyl and alkylcarbonyl, each of which is optionally substituted with one or more substituents; and R3 is H, alkyl, alkenyl, alkynyl, aryl, cycloalkyl, heterocycloalkyl, heteroaryl, alkylcarbonyl or arylcarbonyl, each of which is optionally substituted with one or more substituents;

  这项发明涉及具有各种药用应用的新化合物，例如用于治疗和/或预防病毒感染。其中：X为CH或CR6；R1为卤素，NR7R8或OR9；R2为H，卤素或NR7R8；R3为H，烷基，烯基，炔基，芳基，环烷基，杂环烷基或杂芳基，每种均可选择性地被一个或多个取代基取代；R4为H，酰基或氨基酸酯；R5为H，酰基或氨基酸酯；R6为烷基，烯基，炔基，芳基，环烷基，杂环烷基，杂芳基，卤素，氰基，硝基，羟基，烷氧基，烷硫基，氨基，烷基氨基，羧基，羧酰胺或烷氧羰基，每种均可选择性地被一个或多个取代基取代；R7和R8分别选自H，烷基，烯基，炔基，芳基，环烷基，杂环烷基，杂芳基，氨基，烷基氨基，芳基氨基，羟基，烷氧基，芳基羰基和烷基羰基的群组，每种均可选择性地被一个或多个取代基取代；R3为H，烷基，烯基，炔基，芳基，环烷基，杂环烷基，杂芳基，烷基羰基或芳基羰基，每种均可选择性地被一个或多个取代基取代；
• ORGANIC COMPOUNDS
  申请人：CHEN Yen Liang

  公开号：US20100144655A1

  公开（公告）日：2010-06-10

  This invention relates to novel compounds that have various medicinal applications, e.g. for the treatment and/or prevention of viral infections.

  本发明涉及新型化合物，具有各种药物应用，例如用于治疗和/或预防病毒感染。
• [EN] ALKYNYL NUCLEOSIDE ANALOGS FOR TREATMENT OF HEPATITIS E<br/>[FR] ANALOGUES NUCLÉOSIDIQUES D'ALCYNYLE POUR LE TRAITEMENT DE L'HÉPATITE E
  申请人：JANSSEN PHARMACEUTICALS INC

  公开号：WO2021209425A9

  公开（公告）日：2022-12-22