CAS: 840506-29-8; (2S)-Benzyl 2-(((((2R,3R,5R)-5-(4-Amino-2-Oxopyrimidin-1(2H)-yl)-4,4-Difluoro-3-Hydroxytetrahydrofuran-2-yl)Methoxy)(Phenoxy)Phosphoryl)Amino)Propanoate

• 英文名称(2S)-Benzyl 2-(((((2R,3R,5R)-5-(4-Amino-2-Oxopyrimidin-1(2H)-yl)-4,4-Difluoro-3-Hydroxytetrahydrofuran-2-yl)Methoxy)(Phenoxy)Phosphoryl)Amino)Propanoate
• 中文名称N-(2'-脱氧-2',2'-二氟-P-苯基-5'-胞苷酰)-L-丙氨酸苄酯
• IUPAC名称benzyl ((((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate
• 其它别名Acelarin; N-(2'-Deoxy-2',2'-Difluoro-P-Phenyl-5'-Cytidylyl)-L-Alanine Phenylmethyl Ester; N-(2'-Deoxy-2',2'-Difluorocytidine 5'-P-Phenyl Phosphate) L-Alanine Benzyl Ester; L-Alanine, N-(2'-Deoxy-2',2'-Difluoro-P-Phenyl-5'-Cytidylyl)-, Phenylmethyl Ester
• CAS编号840506-29-8
• MFCD编号:MFCD27987942
• 分子式:C25H27F2N4O8P分子量:580.48
• 产品CID: 1828986
• 产品分类生物化工 → 生化试剂 → 激动剂抑制剂

• 相似结构搜索
• InChIKey: NHTKGYOMICWFQZ-KKQYNPQSSA-N
• NHTKGYOMICWFQZ-KKQYNPQSSA-N
• 计算化学: 氢键受体数11.0氢键供体数3.0可旋转键数12.0

物理性质

• 沸点708.4±70.0 °C(预测)
• 密度1.51±0.1 g/cm3(预测)
• pKa:11.46±0.70(预测)
• PSA:174.04
• LogP:3.6164
• 溶解性DMF: 12 mg/mL; DMSO: 14 mg/mL; DMSO:Pbs (Ph 7.2) (1:1): 0.5 mg/mL; Ethanol: 10 mg/mL
• 外观形态白色至类白色结晶性固体
• 储存条件储存在 -20°C
• 产品应用该化合物用作DNA合成抑制剂,其EC50值为0.2纳米.

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H302-H315-H319-H335
• 防范说明P261-P305+P351+P338

上下游产品

合成工艺路线路线简述

• 合成目标产物 Acelarin 主要起始原料 Gemcitabine Hydrochloride
• 770-12-7 + 5557-83-5 = 840506-29-8
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; -78 °C; 1 H,-78 °C; -78 °C -> Rt; Overnight,Rt2.1 Reagents: Tert-Butylmagnesium Chloride Solvents: Tetrahydrofuran; Rt; Overnight,Rt3.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 1 H,0 °C
  标题:Influence Of 4'-Substitution On The Activity Of Gemcitabine And Its Protide Against Vzv And Sars-Cov-2
  作者:Zheng,Zihua; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2021 卷标:12(1) 页码:88-92]
  
  2089108-29-0 = 840506-29-8
  反应条件:1.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 1 H,0 °C
  标题:Influence Of 4'-Substitution On The Activity Of Gemcitabine And Its Protide Against Vzv And Sars-Cov-2
  作者:Zheng,Zihua; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2021 卷标:12(1) 页码:88-92]
  
  250698-51-2 + 183370-70-9 = 840506-29-8
  反应条件:1.1 Reagents: Tert-Butylmagnesium Chloride Solvents: Tetrahydrofuran; Rt; Overnight,Rt2.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 1 H,0 °C
  标题:Influence Of 4'-Substitution On The Activity Of Gemcitabine And Its Protide Against Vzv And Sars-Cov-2
  作者:Zheng,Zihua; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2021 卷标:12(1) 页码:88-92]
  
  24424-99-5 + 95058-81-4 = 840506-29-8
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: 1,4-Dioxane,Water; 72 H,Rt2.1 Reagents: Tert-Butylmagnesium Chloride Solvents: Tetrahydrofuran; Rt; Overnight,Rt3.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 1 H,0 °C
  标题:Influence Of 4'-Substitution On The Activity Of Gemcitabine And Its Protide Against Vzv And Sars-Cov-2
  作者:Zheng,Zihua; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2021 卷标:12(1) 页码:88-92

海关参考信息

• 2902300000-甲苯
  2905122000-异丙醇
  2905310000-1,2-乙二醇
  2905320000-1,2-丙二醇
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管