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

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Properties Simple | Detailed

Formula C14H22N4O9P2S
IUPAC Name 2-[(2e)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Molecular Mass 484.358 g·mol−1
Heat of Formation -2102.1 ± 16.7 kJ·mol−1
Dipole Moment 2.71 ± 1.08 D
Volume 501.09 Å 3
Surface Area 420.14 Å 2
HOMO Energy -7.66 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • ({alpha,beta}-dihydroxyethyl)-thiamin diphosphate
  • 2-[(2e)-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-5-thiazolyl]ethyl phosphono hydrogen phosphate
  • 2-[(2e)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[(2e)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl trihydrogen diphosphate
  • 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-5-thiazolyl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
InChIKey LXZUEFPJZTWGEL-SDNWHVSQSA-N
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