8-Thiocyanatoadenosine 5'-(Tetrahydrogen Triphosphate)

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Properties Simple | Detailed

Formula C11H15N6O13P3S
IUPAC Name [6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purine-1,3,7-triium-8-yl] thiocyanate
Molecular Mass 564.255 g·mol−1
Heat of Formation -2836.1 ± 16.7 kJ·mol−1
Dipole Moment 5.94 ± 1.08 D
Volume 530.85 Å 3
Surface Area 443.08 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -1.55 ± eV
Point Group Symmetry C1
Synonyms
  • 8-thiocyano-adenosine triphosphate
  • 8-thiocyano-atp
  • [(2r,3s,4r,5r)-5-(6-amino-8-thiocyanato-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-amino-8-thiocyanato-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-amino-8-thiocyanato-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-amino-8-thiocyanatopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • adenosine 5'-(tetrahydrogen triphosphate), 8-thiocyanato-
CAS Number(s)
  • 139041-17-1
InChIKey FTOLYLJDISCXPB-KQYNXXCUSA-N
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