2-(2,7-Dimethyl-5H-Pyrimido[4,5-D][1,3]Thiazolo[3,2-A]Pyrimidin-8-Yl)Ethyl Trihydrogen Diphosphate

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Formula C12H16N4O7P2S
IUPAC Name 2-(2,7-dimethyl-5h-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl)ethyl trihydrogen diphosphate
Molecular Mass 422.291 g·mol−1
Heat of Formation -1627.4 ± 16.7 kJ·mol−1
Dipole Moment 8.32 ± 1.08 D
Volume 435.44 Å 3
Surface Area 361.79 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
Synonyms
  • diphosphoric acid, mono(2-(2,7-dimethyl-5h-pyrimido(4,5-d)thiazolo(3,2-a)pyrimidin-8-yl)ethyl) ester
  • thiochrome diphosphate
CAS Number(s)
  • 13185-55-2
InChIKey DEEKUGGTHPYDAX-UHFFFAOYSA-N
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