[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methyl (3S)-3-Hydroxy-2,2-Dimethyl-4-Oxo-4-{[3-Oxo-3-({2-[(2-Oxopentadecyl)Sulfanyl]Ethyl}Amino)Propyl]Amino}Butyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C36H64N7O17P3S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphoryloxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3s)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
Molecular Mass 991.916 g·mol−1
Heat of Formation 979.1 ± 16.7 kJ·mol−1
Dipole Moment 43.57 ± 1.08 D
Volume 801.05 Å 3
Surface Area 545.68 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy -4.19 ± 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-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylthio)ethylamino]propyl]amino]butoxy]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-(2-oxopentadecylsulfanyl)ethylamino]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-(2-oxopentadecylsulfanyl)ethylamino]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-(2-ketopentadecylthio)ethylamino]propyl]amino]-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
  • s-(2-oxo)pentadecylcoa
InChIKey JKWHUJMJVNMKEF-SXKLBCNJSA-N
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