3-[5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Ribofuranosyl]-3H-Diimidazo[1,2-C:4',5'-E][1,2,3]Triazine

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Formula C11H15N6O13P3
IUPAC Name [[(2r,3s,4r,5r)-5-(diimidazo[3,4-d:1',3'-e]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular Mass 532.190 g·mol−1
Heat of Formation -2766.2 ± 16.7 kJ·mol−1
Dipole Moment 2.66 ± 1.08 D
Volume 489.41 Å 3
Surface Area 400.36 Å 2
HOMO Energy -9.70 ± 0.55 eV
LUMO Energy -1.75 ± eV
Point Group Symmetry C1
Synonyms
  • 1,n(6)-etheno-2-aza-adenosine triphosphate
  • 2-aza-1,n6-etheno atp
  • 2-aza-1,n6-etheno-adenosine triphosphate
  • 3h-diimidazo(1,2-c:4',5'-e)(1,2,3)triazine, 3-(5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-ribofuranosyl)-
  • aza-atp
  • aza-epsilon-atp
CAS Number(s)
  • 50663-89-3
InChIKey WRRKCDBMZMTATQ-IOSLPCCCSA-N
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