1-(β-D-Glucopyranosyluronosyl)-3-[(2S)-1-Methyl-5-Oxo-2-Pyrrolidinyl]Pyridinium

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Properties Simple | Detailed

Formula C16H21N2O7+
IUPAC Name (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[3-[(2s)-1-methyl-5-oxo-pyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylate
Molecular Mass 353.347 g·mol−1
Heat of Formation -1076.2 ± 16.7 kJ·mol−1
Dipole Moment 8.99 ± 1.08 D
Volume 385.76 Å 3
Surface Area 313.52 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.54 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[3-[(2s)-1-methyl-5-oxo-2-pyrrolidinyl]-1-pyridin-1-iumyl]-2-tetrahydropyrancarboxylate
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[3-[(2s)-1-methyl-5-oxo-pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[3-[(2s)-1-methyl-5-oxo-pyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylate
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[3-[(2s)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[3-[(2s)-5-keto-1-methyl-pyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylate
CAS Number(s)
  • 139427-57-9
InChIKey XWZCZWKUGIQPJD-LKUTUIMVSA-N
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