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

Molecule SVG Image

Properties Simple | Detailed

Formula C10H17N5O11P3S
IUPAC Name [[[(2r,3s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-dihydroxy-sulfido-phosphonium
Molecular Mass 508.255 g·mol−1
Heat of Formation -2661.1 ± 16.7 kJ·mol−1
Dipole Moment 5.71 ± 1.08 D
Volume 489.68 Å 3
Surface Area 402.61 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -1.60 ± 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
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S