Methyl 4-O-(2-Acetamido-2-Deoxy-β-D-Glucopyranosyl)-β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C15H25NO12
IUPAC Name (2s,3s,4r,5r,6r)-3-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 411.359 g·mol−1
Heat of Formation -2227.1 ± 16.7 kJ·mol−1
Dipole Moment 8.97 ± 1.08 D
Volume 447.61 Å 3
Surface Area 373.24 Å 2
HOMO Energy -9.88 ± 0.55 eV
LUMO Energy 0.00 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r,6r)-3-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-oxane-2-carboxylic acid
  • (2s,3s,4r,5r,6r)-3-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
  • (2s,3s,4r,5r,6r)-3-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4r,5r,6r)-3-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4r,5r,6r)-3-[[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4,5-dihydroxy-6-methoxy-2-tetrahydropyrancarboxylic acid
  • glcnac-1-4-glca
  • methyl-2-acetamido-2-deoxyglucopyranosyl-1-4-glucopyranosiduronic acid
CAS Number(s)
  • 156881-25-3
InChIKey GXMRSXSVVLWYCI-XTLSIONJSA-N
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