4-Acetamido-2-(Methylsulfanyl)Phenyl β-D-Glucopyranosiduronic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C15H19NO8S
IUPAC Name (2s,3s,4s,5r,6s)-6-(4-acetamido-2-methylsulfanyl-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 373.378 g·mol−1
Heat of Formation -1353.2 ± 16.7 kJ·mol−1
Dipole Moment 3.62 ± 1.08 D
Volume 407.86 Å 3
Surface Area 347.8 Å 2
HOMO Energy -8.21 ± 0.55 eV
LUMO Energy -0.27 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-(4-acetamido-2-methylsulfanyl-phenoxy)-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(4-acetamido-2-methylsulfanyl-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(4-acetamido-2-methylsulfanylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-acetamido-2-(methylthio)phenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-acetamido-2-(methylthio)phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • 3-thiomethylacetaminophen glucuronide
  • 3-thiomethylparacetamol glucuronide
  • 3-tmag
  • beta-d-glucopyranosiduronic acid, 4-(acetylamino)-2-(methylthio)phenyl
CAS Number(s)
  • 78180-86-6
InChIKey HMZJUIVYCLFXAK-DKBOKBLXSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N