N-(3-Carboxy-4-Hydroxyphenyl)-β-D-Glucopyranosylamine

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Properties Simple | Detailed

Formula C13H17NO8
IUPAC Name 2-hydroxy-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]benzoic acid
Molecular Mass 315.276 g·mol−1
Heat of Formation -1425.5 ± 16.7 kJ·mol−1
Dipole Moment 3.15 ± 1.08 D
Volume 341.17 Å 3
Surface Area 297.32 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxy-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]amino]benzoic acid
  • 2-hydroxy-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
  • 2-hydroxy-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]benzoic acid
  • 2-hydroxy-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]amino]benzoic acid
  • benzoic acid, 5-(beta-d-glucopyranosylamino)-2-hydroxy-
  • n-glucopyranosyl-5-aminosalicylic acid
  • n-glucopyranosyl-5-asa
CAS Number(s)
  • 123135-21-7
InChIKey SJRWBGQWNUAGPK-RMPHRYRLSA-N
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