2-(3-Methyl-3H-Diaziren-3-Yl)Ethyl 2-Acetamido-2-Deoxy-1-Thio-β-D-Glucopyranoside

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Formula C12H21N3O5S
IUPAC Name n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methyldiazirin-3-yl)ethylsulfanyl]tetrahydropyran-3-yl]acetamide
Molecular Mass 319.377 g·mol−1
Heat of Formation -622.1 ± 16.7 kJ·mol−1
Dipole Moment 3.38 ± 1.08 D
Volume 373.82 Å 3
Surface Area 313.33 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.82 ± eV
Point Group Symmetry C1
Synonyms
  • 3-azi-1-((2-acetamido-2-deoxy-1-glucopyranosyl)thio)butane
  • aadgtb
  • beta-d-glucopyranoside, 2-(3-methyl-3h-diazirin-3-yl)ethyl 2-(acetylamino)-2-deoxy-1-thio-
  • n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-2-[2-(3-methyldiazirin-3-yl)ethylthio]-6-methylol-tetrahydropyran-3-yl]acetamide
  • n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methyl-1,2-diazirin-3-yl)ethylsulfanyl]oxan-3-yl]ethanamide
  • n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methyl-3-diazirinyl)ethylthio]-3-tetrahydropyranyl]acetamide
  • n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methyldiazirin-3-yl)ethylsulfanyl]oxan-3-yl]acetamide
  • n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methyldiazirin-3-yl)ethylsulfanyl]tetrahydropyran-3-yl]acetamide
CAS Number(s)
  • 141411-41-8
InChIKey GVRYUKXHWVTPHD-ILAIQSSSSA-N
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