2-[(2E)-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-2-(1-Hydroxyethylidene)-4-Methyl-2,3-Dihydro-1,3-Thiazol-5-Yl]Ethyl Trihydrogen Diphosphate

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Properties Simple | Detailed

Formula C14H22N4O8P2S
IUPAC Name 2-[(2e)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-thiazole-1,3-diium-5-yl]ethyl phosphono hydrogen phosphate
Molecular Mass 468.359 g·mol−1
Heat of Formation -1929.7 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 492.79 Å 3
Surface Area 414.23 Å 2
HOMO Energy -7.45 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(2e)-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethylidene)-4-methyl-5-thiazolyl]ethyl phosphono hydrogen phosphate
  • 2-[(2e)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[(2e)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[(2e)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[(2e)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate
  • 2-hydroxyethylthiamin diphosphate
InChIKey ZZLCKFKIIVXBQU-NTEUORMPSA-N
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