1-S-[(1E)-5-(Methylsulfanyl)-N-(Sulfooxy)Pentanimidoyl]-1-Thio-β-D-Glucopyranosato

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Properties Simple | Detailed

Formula C12H23NO9S3
IUPAC Name [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1e)-5-methylsulfanyl-n-sulfooxy-pentanimidothioate
Molecular Mass 421.507 g·mol−1
Heat of Formation -1543.3 ± 16.7 kJ·mol−1
Dipole Moment 4.40 ± 1.08 D
Volume 450.68 Å 3
Surface Area 338.53 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy -0.77 ± eV
Point Group Symmetry C1
Synonyms
  • 1-thio-beta-d-glucopyranose 1-(5-(methylthio)-n-(sulphooxy)valerimidate)
  • [[5-(methylthio)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]pentylidene]amino] hydrogen sulfate
  • [[5-(methylthio)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]pentylidene]amino] hydrogen sulfate
  • [[5-methylsulfanyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-pentylidene]amino] hydrogen sulfate
  • [[5-methylsulfanyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] hydrogen sulfate
  • [[5-methylsulfanyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pentylidene]amino] hydrogen sulfate
InChIKey GKUMMDFLKGFCKH-KALKGZTMSA-N
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