2-Acetamido-2-Deoxy-3-O-α-L-Idopyranuronosyl-4-O-Sulfo-Beta-D-Galactopyranose

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Properties Simple | Detailed

Formula C14H23NO15S
IUPAC Name (2r,3s,4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 477.395 g·mol−1
Heat of Formation -2798.8 ± 16.7 kJ·mol−1
Dipole Moment 5.95 ± 1.08 D
Volume 476.8 Å 3
Surface Area 364.49 Å 2
HOMO Energy -10.17 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s,4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-oxan-4-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2r,3s,4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2r,3s,4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-methylol-5-sulfoxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2r,3s,4s,5r,6r)-6-[[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-4-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
InChIKey AVJBPWGFOQAPRH-FWMKGIEWSA-N
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