[[(3R)-4-[[3-[(4-Amino-4-Oxo-Butyl)Amino]-3-Oxo-Propyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxo-Butoxy]-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Formula C23H39N8O17P3
IUPAC Name [[(3r)-4-[[3-[(4-amino-4-oxo-butyl)amino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 792.520 g·mol−1
Heat of Formation -3884.1 ± 16.7 kJ·mol−1
Dipole Moment 6.48 ± 1.08 D
Volume 838.68 Å 3
Surface Area 685.48 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
InChIKey PUERILZQVVVUII-GRFIIANRSA-O
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