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

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Properties Simple | Detailed

Formula C12H18N4O7P2S2
IUPAC Name 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-thioxo-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Molecular Mass 456.371 g·mol−1
Heat of Formation -1730.3 ± 16.7 kJ·mol−1
Dipole Moment 6.58 ± 1.08 D
Volume 470.34 Å 3
Surface Area 346.42 Å 2
HOMO Energy -8.03 ± 0.55 eV
LUMO Energy -1.24 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-2-thioxo-5-thiazolyl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
  • diphosphoric acid, mono(2-(3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-2,3-dihydro-4-methyl-2-thioxo-5-thiazolyl)ethyl) ester
  • thiamine thiothiazolone pyrophosphate
  • tttpp
CAS Number(s)
  • 59733-98-1
InChIKey SYRCOKXTJAASDE-UHFFFAOYSA-N
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