22372-29-8 (a-D-吡喃葡萄糖苷,b-D-呋喃果糖基,6-(二氢磷酸酯),a-D-Glucopyranoside, b-D-fructofuranosyl, 6-(dihydrogenphosphate))

CAS号:
22372-29-8
中文名称:
a-D-吡喃葡萄糖苷,b-D-呋喃果糖基,6-(二氢磷酸酯)
英文名称:
a-D-Glucopyranoside, b-D-fructofuranosyl, 6-(dihydrogenphosphate)
分子式:
C12H23O14P
分子量:
422.276386499405

a-D-吡喃葡萄糖苷,b-D-呋喃果糖基,6-(二氢磷酸酯)(22372-29-8)名称与标识符

名称

英文别名:
a-D-Glucopyranoside, b-D-fructofuranosyl, 6-(dihydrogenphosphate);[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;((2R,3S,4S,5R,6R)-6-(((2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate;DTXSID00945023;sucrose-6-phosphate;UNII-71N414Q30X;Q27225216;alpha-D-Glucopyranoside, beta-D-fructofuranosyl-6-(dihydrogen phosphate);beta-D-fructofuranosyl-(1<->2)-alpha-D-glucopyranoside 6-phosphate;Sucrose 6-phosphate;beta-D-fructofuranosyl 6-O-phosphono-alpha-D-glucopyranoside;22372-29-8;71N414Q30X;CHEBI:131603;6-Phosphosucrose;sucrose 6(G)-phosphate;alpha-D-glucopyranosyl-(1<->2)-beta-D-fructofuranoside 6-phosphate;SCHEMBL134508;alpha-D-glucopyranoside,beta-D-fructofuranosyl-6-(dihydrogen phosphate);beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside;Hex-2-ulofuranosyl 6-O-phosphonohexopyranoside;sucrose 6-phosphate (P on 6-ring);6-O-Phosphonosucrose;

标识符

InChIKey:
WQQSIXKPRAUZJL-UGDNZRGBSA-N
Inchi:
1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
SMILES:
P(=O)(O)(O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

a-D-吡喃葡萄糖苷,b-D-呋喃果糖基,6-(二氢磷酸酯)(22372-29-8)物化性质

实验特性

  • LogP : -5.27860
  • PSA : 245.87000
  • 折射率 : 1.65
  • 沸点 : 810.7°Cat760mmHg
  • 闪点 : 444.1°C
  • 密度 : 1.9

计算特性

  • 精确分子量 : 422.082542
  • 氢键供体数量 : 9
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 7
  • 同位素质量 : 422.082542
  • 重原子数量 : 27
  • 复杂度 : 542
  • 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) : _5.3
  • 拓扑分子极性表面积 : 236

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