2-Carbamoylphenyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C13H15NO8
IUPAC Name (2s,3s,4s,5r,6s)-6-(2-carbamoylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 313.260 g·mol−1
Heat of Formation -1346.5 ± 16.7 kJ·mol−1
Dipole Moment 7.22 ± 1.08 D
Volume 337.55 Å 3
Surface Area 292.0 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-(2-aminocarbonylphenoxy)-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-carbamoylphenoxy)-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-carbamoylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-carbamoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 2-(aminocarbonyl)phenyl
  • salicylamide glucuronide
CAS Number(s)
  • 18338-81-3
InChIKey AEMUKQHDNNVAES-CDHFTJPESA-N
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