[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methyl (3R)-3-Hydroxy-4-{[3-({2-[(2-Hydroxyethyl)Disulfanyl]Ethyl}Amino)-3-Oxopropyl]Amino}-2,2-Dimethyl-4-Oxobutyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C23H40N7O17P3S2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-3-hydroxy-4-[[3-[2-(2-hydroxyethyldisulfanyl)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 843.652 g·mol−1
Heat of Formation -3853.7 ± 16.7 kJ·mol−1
Dipole Moment 5.25 ± 1.08 D
Volume 885.6 Å 3
Surface Area 704.0 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -1.42 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-(2-hydroxyethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r)-3-hydroxy-4-{[3-({2-[(2-hydroxyethyl)dithio]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-(2-hydroxyethyldisulfanyl)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-(2-hydroxyethyldisulfanyl)ethylamino]-3-keto-propyl]amino]-4-keto-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-(2-hydroxyethyldisulfanyl)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • cok
  • s-(thioethylhydroxy)coenzyme a
InChIKey MQCDRNSLNTXXSJ-ZSJPKINUSA-N
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