1-O-{[(4-Formyl-5-Hydroxy-6-Methyl-3-Pyridinyl)Methoxy](Hydroxy)Phosphoryl}-β-D-Glucopyranose

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Properties Simple | Detailed

Formula C14H20NO11P
IUPAC Name (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
Molecular Mass 409.282 g·mol−1
Heat of Formation -2155.0 ± 16.7 kJ·mol−1
Dipole Moment 4.79 ± 1.08 D
Volume 431.21 Å 3
Surface Area 346.62 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy -1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] hydrogen phosphate
  • (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
  • (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] hydrogen phosphate
  • (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
  • (5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methyl [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
  • beta-d-glucopyranose, 1-((4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl hydrogen phosphate)
  • pyridoxal phosphoglucose
  • pyridoxal(5')phospho(1)-beta-d-glucose
CAS Number(s)
  • 77172-69-1
InChIKey JQSBWFKSSMLCOB-LPUQOGTASA-N
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