(6R)-5-Acetamido-4-O-Acetyl-3,5-Dideoxy-6-[(1R,2R)-1,2,3-Trihydroxypropyl]-α-L-Threo-Hex-2-Ulopyranosonic Acid

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Properties Simple | Detailed

Formula C13H21NO10
IUPAC Name (2s,4s,5r,6r)-5-acetamido-4-acetoxy-2-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
Molecular Mass 351.307 g·mol−1
Heat of Formation -1951.0 ± 16.7 kJ·mol−1
Dipole Moment 0.89 ± 1.08 D
Volume 392.51 Å 3
Surface Area 329.51 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy 0.25 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4s,5r,6r)-5-acetamido-4-acetoxy-2-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-2-tetrahydropyrancarboxylic acid
  • (2s,4s,5r,6r)-5-acetamido-4-acetoxy-2-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
  • (2s,4s,5r,6r)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
  • 4-o-acetyl-n-acetylneuraminic acid
  • 5-acetamido-4-o-acetyl-3,5-dideoxy-d-glycero-beta-d-galacto-non-2-ulopyranosonic acid
  • d-glycero-d-galacto-2-nonulosonic acid, 5-(acetylamino)-3,5-dideoxy-, 4-acetate
  • n-acetyl-4-o-acetylneuraminic acid
CAS Number(s)
  • 16655-75-7
  • 29979-14-4
InChIKey LVBIMVQYUKOENY-XAGGSGLKSA-N
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