S-[(4-Formyl-5-Hydroxy-6-Methyl-3-Pyridinyl)Methyl] Dihydrogen Phosphorothioate

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Properties Simple | Detailed

Formula C8H11NO5PS
IUPAC Name (4-formyl-5-hydroxy-6-methyl-pyridin-1-ium-3-id-3-yl)methylsulfanylphosphonic acid
Molecular Mass 264.215 g·mol−1
Heat of Formation -1019.8 ± 16.7 kJ·mol−1
Dipole Moment 3.00 ± 1.08 D
Volume 274.95 Å 3
Surface Area 254.53 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy 1.90 ± eV
Point Group Symmetry C1
Synonyms
  • (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methylsulfanylphosphonic acid
  • (5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methylsulfanylphosphonic acid
  • 4-pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonothio)methyl)-
  • [(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methylthio]phosphonic acid
  • pyridoxal 5-thiophosphate
CAS Number(s)
  • 69245-32-5
InChIKey PWZWEYHZSGMECA-UHFFFAOYSA-N
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