4-Aminophenyl (6R)-5-Acetamido-6-[(1R,2R)-3-Acetoxy-1,2-Dihydroxypropyl]-3,5-Dideoxy-2-Thio-β-L-Threo-Hex-2-Ulopyranosidonic Acid

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Properties Simple | Detailed

Formula C19H26N2O9S
IUPAC Name (2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetoxy-1,2-dihydroxy-propyl]-2-(4-aminophenyl)sulfanyl-4-hydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 458.483 g·mol−1
Heat of Formation -1656.4 ± 16.7 kJ·mol−1
Dipole Moment 5.59 ± 1.08 D
Volume 516.01 Å 3
Surface Area 392.64 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetoxy-1,2-dihydroxy-propyl]-2-(4-aminophenyl)sulfanyl-4-hydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetoxy-1,2-dihydroxy-propyl]-2-[(4-aminophenyl)thio]-4-hydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetoxy-1,2-dihydroxypropyl]-2-[(4-aminophenyl)thio]-4-hydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetyloxy-1,2-dihydroxy-propyl]-2-(4-aminophenyl)sulfanyl-4-hydroxy-oxane-2-carboxylic acid
  • (2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid
  • d-glycero-alpha-d-galacto-2-nonulopyranosidonic acid, 4-aminophenyl 5-(acetylamino)-3,5-dideoxy-2-thio-, 9-acetate
  • n-acetyl-9-o-acetylneuraminic acid 4-aminophenylthioketoside
  • n-acetyl-9-o-acetylneuraminic acid-alpha-p-aminophenylthioketoside
  • neu5,9ac(2)-aminophenylthioketoside
  • neu5,9ac-aptk
CAS Number(s)
  • 146117-12-6
InChIKey UEZSWYSOYUJCRD-DPIHELBLSA-N
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