Thiamine Diphosphate

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Properties Simple | Detailed

Formula C12H21N4O7P2S
IUPAC Name 5-[[(11s)-2,2-dihydroxy-8-methyl-4-oxido-4-oxo-7,10-dihydro-6h-[1,3,5,6,2,4]trioxathiadiphosphonino[7,6-e]thiazole-2,11-diium-10-id-9-yl]methyl]-2-methyl-pyrimidine-1,3-diium-5-id-4-amine
Molecular Mass 427.330 g·mol−1
Heat of Formation -1646.8 ± 16.7 kJ·mol−1
Dipole Moment 9.64 ± 1.08 D
Volume 425.52 Å 3
Surface Area 323.78 Å 2
HOMO Energy -8.09 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-1,3-thiazoniol-5-yl)ethyl dihydrogen diphosphate
  • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
  • 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate
  • [2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
  • [2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
  • thiamin pyrophosphate
  • thiamine(1+) diphosphate(1-)
  • thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt
CAS Number(s)
  • 12318-71-7
  • 136-09-4
  • 495-24-9
InChIKey AYEKOFBPNLCAJY-UHFFFAOYSA-N
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