2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-5-(2-{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Ethyl)-4-Methyl-1,3-Thiazol-3-Ium

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Properties Simple | Detailed

Formula C14H21N4O8P2S+
IUPAC Name 2-[2-acetyl-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl dihydroxyphosphoryl hydrogen phosphate
Molecular Mass 467.351 g·mol−1
Heat of Formation 417.5 ± 16.7 kJ·mol−1
Dipole Moment 5.85 ± 1.08 D
Volume 430.0 Å 3
Surface Area 386.19 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -2.12 ± eV
Point Group Symmetry C1
Synonyms
  • 2-acetyl-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium inner salt p,p'-dioxide
  • 2-acetyl-thiamine diphosphate
InChIKey GYRGKLZCJRVYRV-UHFFFAOYSA-O
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