1-O-[Acetyl(4-Ethoxyphenyl)Amino]-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C16H21NO9
IUPAC Name (2s,3s,4s,5r,6s)-6-(n-acetyl-4-ethoxy-anilino)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 371.339 g·mol−1
Heat of Formation -1405.3 ± 16.7 kJ·mol−1
Dipole Moment 5.73 ± 1.08 D
Volume 415.8 Å 3
Surface Area 352.4 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[acetyl-(4-ethoxyphenyl)amino]oxy-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[acetyl-(4-ethoxyphenyl)amino]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[acetyl-(4-ethoxyphenyl)amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[ethanoyl-(4-ethoxyphenyl)amino]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • beta-d-glucopyranuronic acid, 1-((acetyl(4-ethoxyphenyl)amino)oxy)-1-deoxy-
  • phenacetin n-o-glucuronide
CAS Number(s)
  • 69783-19-3
InChIKey CGQCCRQISHOSGC-HAFSJTIUSA-N
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