1-O-(2-Aminobenzoyl)-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C13H15NO8
IUPAC Name (2s,3s,4s,5r,6s)-6-(2-aminobenzoyl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 313.260 g·mol−1
Heat of Formation -1350.8 ± 16.7 kJ·mol−1
Dipole Moment 1.52 ± 1.08 D
Volume 334.03 Å 3
Surface Area 303.56 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-(2-aminobenzoyl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-aminobenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-aminophenyl)carbonyloxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(2-aminophenyl)-oxomethoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • beta-d-glucopyranuronic acid, n-(diaminophosphinyl)-, (9(2r,5s,6r))-
CAS Number(s)
  • 28543-37-5
InChIKey CDQXGNARPNZQNG-UNLLLRGISA-N
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