Thiazolium, 3-[(4-Amino-2,6-Dimethyl-5-Pyrimidinyl)Methyl]-5-[2-[[Hydroxy(Phosphonooxy)Phosphinyl]Oxy]Ethyl]-4-Methyl-, Inner Salt

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Properties Simple | Detailed

Formula C13H20N4O7P2S
IUPAC Name [2-[3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
Molecular Mass 438.333 g·mol−1
Heat of Formation 837.9 ± 16.7 kJ·mol−1
Dipole Moment 7.74 ± 1.08 D
Volume 420.88 Å 3
Surface Area 367.89 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
  • 6'-methyl-thiamin diphosphate
  • [2-[3-[(4-amino-2,6-dimethyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
  • [2-[3-[(4-amino-2,6-dimethyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [2-[3-[(4-amino-2,6-dimethyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [2-[3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
  • m6t
InChIKey XTYXJYCWAJSHCY-UHFFFAOYSA-N
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