[(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-Oxo-4-({3-Oxo-3-[(4-Oxopentyl)Amino]Propyl}Amino)Butyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C24H40N7O17P3
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-oxo-4-[[3-oxo-3-(4-oxopentylamino)propyl]amino]butyl] hydrogen phosphate
Molecular Mass 791.532 g·mol−1
Heat of Formation -312.9 ± 16.7 kJ·mol−1
Dipole Moment 2.47 ± 1.08 D
Volume 683.25 Å 3
Surface Area 505.08 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy -3.44 ± 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-oxo-4-[[3-oxo-3-(4-oxopentylamino)propyl]amino]butoxy]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-oxo-4-[[3-oxo-3-(4-oxopentylamino)propyl]amino]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-oxo-4-[[3-oxo-3-(4-oxopentylamino)propyl]amino]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-(4-ketopentylamino)propyl]amino]-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
InChIKey ZYXBXYCDXPIBJY-NDZSKPAWSA-N
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