2-{(9As)-9A-[(1S)-1-Hydroxyethyl]-2,7-Dimethyl-9A,10-Dihydro-5H-Pyrimido[4,5-D][1,3]Thiazolo[3,2-A]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

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Properties Simple | Detailed

Formula C14H22N4O8P2S
IUPAC Name 2-{(9as)-9a-[(1s)-1-hydroxyethyl]-2,7-dimethyl-9a,10-dihydro-5h-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate
Molecular Mass 468.359 g·mol−1
Heat of Formation -1939.8 ± 16.7 kJ·mol−1
Dipole Moment 4.54 ± 1.08 D
Volume 487.61 Å 3
Surface Area 407.53 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy 1.93 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxyethyl dihydrothiachrome diphosphate
  • he3
InChIKey UQFVHIGKDHNMJT-XPTSAGLGSA-N
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