(2S,3S,4S,6S)-3,4,5,5-Tetrahydroxy-3-[(1R)-1-Hydroxy-2-(Methylamino)Ethyl]-6-Phenoxytetrahydro-2H-Pyran-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H21NO9
IUPAC Name (2s,3s,4s,6s)-3,4,5,5-tetrahydroxy-3-[(1r)-1-hydroxy-2-(methylamino)ethyl]-6-phenoxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 359.329 g·mol−1
Heat of Formation -1570.4 ± 16.7 kJ·mol−1
Dipole Moment 5.78 ± 1.08 D
Volume 389.06 Å 3
Surface Area 317.41 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,6s)-3,4,5,5-tetrahydroxy-3-[(1r)-1-hydroxy-2-methylamino-ethyl]-6-(phenoxy)oxane-2-carboxylic acid
  • (2s,3s,4s,6s)-3,4,5,5-tetrahydroxy-3-[(1r)-1-hydroxy-2-methylamino-ethyl]-6-(phenoxy)tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,6s)-3,4,5,5-tetrahydroxy-3-[(1r)-1-hydroxy-2-methylaminoethyl]-6-(phenoxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,6s)-3,4,5,5-tetrahydroxy-3-[(1r)-1-hydroxy-2-methylaminoethyl]-6-(phenoxy)oxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 2-hydroxy-4-(1-hydroxy-2-(methylamino)ethyl)phenyl, (r)-
CAS Number(s)
  • 54964-61-3
InChIKey BQSRWNRFUSHYFP-IGJDLRFWSA-N
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