1-O-{4-[2-(1H-Imidazol-1-Yl)Ethoxy]Benzoyl}-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C18H20N2O9
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-[2-(4h-imidazol-3-ium-4-ylium-3-yl)ethoxy]benzoyl]oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 408.359 g·mol−1
Heat of Formation -1324.2 ± 16.7 kJ·mol−1
Dipole Moment 4.08 ± 1.08 D
Volume 451.82 Å 3
Surface Area 398.33 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(2-imidazol-1-ylethoxy)benzoyl]oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(2-imidazol-1-ylethoxy)benzoyl]oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(2-imidazol-1-ylethoxy)phenyl]carbonyloxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[4-[2-(1-imidazolyl)ethoxy]phenyl]-oxomethoxy]-2-tetrahydropyrancarboxylic acid
  • beta-d-glucopyranuronic acid, 1-(4-(2-(1h-imidazol-1-yl)ethoxy)benzoate)
  • dazoxiben glucuronide
CAS Number(s)
  • 82345-75-3
InChIKey MHHJOLPETUEANO-GLRLOKQVSA-N
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