Adenosine, 5'-O-[Hydroxy[[Hydroxy[[(3S)-3-Hydroxy-4-[[3-[(2-Mercaptoethyl)Amino]-3-Oxopropyl]Amino]-2,2-Dimethyl-4-Oxobutyl]Oxy]Phosphinyl]Oxy]Phosphinyl]-, 3'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C21H36N7O16P3S
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] [(3s)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Molecular Mass 767.534 g·mol−1
Heat of Formation -3699.1 ± 16.7 kJ·mol−1
Dipole Moment 8.97 ± 1.08 D
Volume 790.75 Å 3
Surface Area 614.22 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -1.46 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [hydroxy-[(3s)-3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3s)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3s)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3s)-3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
InChIKey RGJOEKWQDUBAIZ-HDCXRZRFSA-N
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