4-Aminophenyl 1-Thio-β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C12H15NO6S
IUPAC Name (2s,3s,4s,5r,6s)-6-(4-aminophenyl)sulfanyl-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 301.316 g·mol−1
Heat of Formation -990.0 ± 16.7 kJ·mol−1
Dipole Moment 4.40 ± 1.08 D
Volume 327.01 Å 3
Surface Area 288.11 Å 2
HOMO Energy -8.36 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-(4-aminophenyl)sulfanyl-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(4-aminophenyl)sulfanyl-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(4-aminophenyl)sulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(4-aminophenyl)thio]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(4-aminophenyl)thio]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • 4-aminophenyl 1-thio-beta-glucopyranosiduronic acid
  • beta-d-glucopyranosiduronic acid, 4-aminophenyl 1-thio-, (z)-
  • paptga
CAS Number(s)
  • 62205-44-1
InChIKey GUCRMDNXKXTARL-LIJGXYGRSA-N
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