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

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Properties Simple | Detailed

Formula C12H19N4O8P2S
IUPAC Name 2-[3-[(4-amino-2-methyl-pyrimidine-1,3-diium-5-id-5-yl)methyl]-4-methyl-2-oxo-thiazole-1,3-diium-5-yl]ethyl phosphono hydrogen phosphate
Molecular Mass 441.314 g·mol−1
Heat of Formation -1981.8 ± 16.7 kJ·mol−1
Dipole Moment 3.79 ± 1.08 D
Volume 447.17 Å 3
Surface Area 336.5 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-2-oxo-5-thiazolyl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-keto-4-methyl-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxo-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate
  • diphosphoric acid, mono(2-(3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-2,3-dihydro-4-methyl-2-oxo-5-thiazolyl)ethyl) ester
  • thiamin thiazolone diphosphate
  • thiamine thiazolone diphosphate
  • thiamine thiazolone pyrophosphate
  • tzd
CAS Number(s)
  • 59733-97-0
InChIKey ZGJUYGIRPQSCFA-UHFFFAOYSA-N
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