9-[5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Ribofuranosyl]-1,9-Dihydro-6H-Purine-6-Thione

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Properties Simple | Detailed

Formula C10H15N4O13P3S
IUPAC Name [[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 524.231 g·mol−1
Heat of Formation -2980.9 ± 16.7 kJ·mol−1
Dipole Moment 14.46 ± 1.08 D
Volume 489.39 Å 3
Surface Area 360.9 Å 2
HOMO Energy -7.83 ± 0.55 eV
LUMO Energy -1.98 ± eV
Point Group Symmetry C1
Synonyms
  • 6-mercaptopurine ribonucleoside triphosphate
  • 6-thioinosine-5'-triphosphate
  • 9-beta-d-ribofuranosyl-9h-purine-6(1h)-thione 5'-tetrahydrogen triphosphate
  • 9h-purine-6(1h)-thione, 9-beta-d-ribofuranosyl-, 5'-tetrahydrogen triphosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
InChIKey GQNRDWAOABGWGP-KQYNXXCUSA-N
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