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

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Properties Simple | Detailed

Formula C20H34N7O16P3
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-2,2-dimethyl-4-[[3-(methylamino)-3-oxo-propyl]amino]-4-oxo-butyl] hydrogen phosphate
Molecular Mass 721.443 g·mol−1
Heat of Formation -1454.1 ± 16.7 kJ·mol−1
Dipole Moment 6.78 ± 1.08 D
Volume 673.05 Å 3
Surface Area 542.24 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy -2.54 ± 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-2,2-dimethyl-4-[(3-methylamino-3-oxopropyl)amino]-4-oxobutoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-2,2-dimethyl-4-[(3-methylamino-3-oxo-propyl)amino]-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-2,2-dimethyl-4-[(3-methylamino-3-oxo-propyl)amino]-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-keto-4-[(3-keto-3-methylamino-propyl)amino]-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
InChIKey SJVFOTSCUDUYRA-BUQKYKDUSA-N
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