161109-76-8 (3鈥?,5鈥?-di-O-acetyl-2-fluoro-2鈥?-O-trifluoro-methanesulfonyladenosine,((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)methyl acetate)

CAS号:
161109-76-8
中文名称:
3鈥?,5鈥?-di-O-acetyl-2-fluoro-2鈥?-O-trifluoro-methanesulfonyladenosine
英文名称:
((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)methyl acetate
分子式:
C15H15F4N5O8S
分子量:
501.366915941238

3鈥?,5鈥?-di-O-acetyl-2-fluoro-2鈥?-O-trifluoro-methanesulfonyladenosine(161109-76-8)名称与标识符

名称

中文别名:
3',5'-二-O-乙酰基-2-氟-2'-O-(三氟甲基磺酰基)腺苷;3,5-二-O-乙酰基-2-氟-2-O-三氟-甲烷磺酰基腺苷酸;3,5'-二乙酰-2-氟-2-三氟甲磺酰基腺苷;3鈥?,5鈥?-di-O-acetyl-2-fluoro-2鈥?-O-trifluoro-methanesulfonyladenosine;
英文别名:
((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)methyl acetate;((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)meth...;((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)methyl ace;3',5'-DI-O-ACETYL-2-FLUORO-2'-O-TRIFLUORO-METHANESULFONYLADENOSINE, IN-HOUSESTANDARD;3’,5’-Di-O-acetyl-2-fluoro-2’-O-trifluoro-methanesulfonyladenosine;AK-93202;ANW-53258;BD231185;CTK8B6307;I06-2199;KB-204934;((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy);((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tet;PNVRDBIJIUYDQP-QYVSTXNMSA-N;3',5'-Di-O-acetyl-2-fluoro-2'-O-(trifluoromethanesulfonyl)adenosine;CID 22869878;[(2R,3R,4R,5R)-3-(acetyloxy)-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(trifluoromethanesulfonyloxy)oxolan-2-yl]methyl acetate;AKOS015896698;W-201462;161109-76-8;DTXSID80628701;[(2R,3R,4R,5R)-3-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;SCHEMBL8592089;3',5'-Di-O-acetyl-2-fluoro-2'-O-trifluoro-methanesulfonyladenosine;3',5'-Di-O-acetyl-2-fluoro-2'-O-trifluoromethanesulfonyl adenosine;((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)methylacetate;

标识符

MDL:
MFCD11045042
InChIKey:
PNVRDBIJIUYDQP-QYVSTXNMSA-N
Inchi:
1S/C15H15F4N5O8S/c1-5(25)29-3-7-9(30-6(2)26)10(32-33(27,28)15(17,18)19)13(31-7)24-4-21-8-11(20)22-14(16)23-12(8)24/h4,7,9-10,13H,3H2,1-2H3,(H2,20,22,23)/t7-,9-,10-,13-/m1/s1
SMILES:
S(C(F)(F)F)(=O)(=O)O[C@H]1[C@H](N2C=NC3C(N)=NC(=NC2=3)F)O[C@H](COC(C)=O)[C@H]1OC(C)=O

3鈥?,5鈥?-di-O-acetyl-2-fluoro-2鈥?-O-trifluoro-methanesulfonyladenosine(161109-76-8)物化性质

实验特性

  • PSA : 174.82
  • 密度 : 1.88

计算特性

  • 精确分子量 : 501.05785
  • 氢键供体数量 : 1
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 9
  • 同位素质量 : 501.05774628g/mol
  • 重原子数量 : 33
  • 复杂度 : 858
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.4
  • 拓扑分子极性表面积 : 183Ų

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