149091-03-2 ((a-D-Glucopyranuronic acid,2-deoxy-2-fluoro-, 1®P'-ester with uridine 5'-(trihydrogen diphosphate) (9CI))

CAS号:
149091-03-2
英文名称:
a-D-Glucopyranuronic acid,2-deoxy-2-fluoro-, 1®P'-ester with uridine 5'-(trihydrogen diphosphate) (9CI)
分子式:
C15H21FN2O17P2
分子量:
582.276370763779

a-D-Glucopyranuronic acid,2-deoxy-2-fluoro-, 1®P'-ester with uridine 5'-(trihydrogen diphosphate) (9CI)(149091-03-2)名称与标识符

名称

英文别名:
(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-fluoro-3,4-dihydroxyoxane-2-carboxylic acid;a-D-Glucopyranuronic acid,2-deoxy-2-fluoro-, 1®(2S,3S,4S,5R,6R)-6-{[{[{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-fluoro-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name);P'-ester with uridine 5'-(trihydrogen diphosphate) (9CI);Udp-2-fluoro-2-deoxyglucuronic acid;Udp-fdglu;Uridine diphosphate 2-fluoro-2-deoxy-D-glucuronic acid;149091-03-2;DTXSID50164166;

标识符

InChIKey:
ZXGAFQYUWRNMFJ-PCZBHKJPSA-N
Inchi:
1S/C15H21FN2O17P2/c16-6-8(21)9(22)11(13(24)25)33-14(6)34-37(29,30)35-36(27,28)31-3-4-7(20)10(23)12(32-4)18-2-1-5(19)17-15(18)26/h1-2,4,6-12,14,20-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,17,19,26)/t4-,6-,7-,8-,9+,10-,11+,12-,14-/m1/s1
SMILES:
P(=O)(O)(OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)F)OC[C@@H]1[C@H]([C@H]([C@H](N2C=CC(NC2=O)=O)O1)O)O

a-D-Glucopyranuronic acid,2-deoxy-2-fluoro-, 1®P'-ester with uridine 5'-(trihydrogen diphosphate) (9CI)(149091-03-2)物化性质

计算特性

  • 精确分子量 : 582.02994936g/mol
  • 氢键供体数量 : 8
  • 氢键受体数量 : 18
  • 可旋转化学键数量 : 9
  • 同位素质量 : 582.02994936g/mol
  • 重原子数量 : 37
  • 复杂度 : 1040
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 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) : -5.4
  • 拓扑分子极性表面积 : 288Ų