2'-Deoxy-5'-O-(Hydroxy{[Hydroxy(Thiophosphonooxy)Phosphoryl]Oxy}Phosphoryl)Adenosine

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Properties Simple | Detailed

Formula C10H16N5O11P3S
IUPAC Name [[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate
Molecular Mass 507.247 g·mol−1
Heat of Formation -2674.1 ± 16.7 kJ·mol−1
Dipole Moment 6.26 ± 1.08 D
Volume 482.82 Å 3
Surface Area 375.07 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-deoxyadenosine 5'-o-(2-thiotriphosphate)
  • 5'-adenylic acid, 2'-deoxy-, p'-anhydride with thiodiphosphoric acid ((ho)2p(o)op(s)(oh)2)
  • [(2r,3s,5r)-5-(6-amino-9-purinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl (dihydroxyphosphinothioyloxy-hydroxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl (dihydroxyphosphinothioyloxy-hydroxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (dihydroxyphosphinothioyloxy-hydroxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (dihydroxythiophosphoryloxy-hydroxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl (dihydroxyphosphinothioyloxy-hydroxyphosphoryl) hydrogen phosphate
  • datpbetas
CAS Number(s)
  • 80227-17-4
InChIKey KOKUNZDFUDOTDJ-RRKCRQDMSA-N
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