1-S-[(1E)-N-(Sulfooxy)-3-Butenimidoyl]-1-Thio-β-D-Glucopyranose

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Properties Simple | Detailed

Formula C10H17NO9S2
IUPAC Name [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1e)-n-sulfooxybut-3-enimidothioate
Molecular Mass 359.373 g·mol−1
Heat of Formation -1406.4 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 369.25 Å 3
Surface Area 305.06 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • [1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate
  • [1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate
  • [1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]but-3-enylideneamino] hydrogen sulfate
  • [1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]but-3-enylideneamino] hydrogen sulfate
  • beta-d-glucopyranose, 1-thio-, 1-(n-(sulfooxy)-3-butenimidate)
  • myronate
InChIKey PHZOWSSBXJXFOR-PTGZALFTSA-N
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