[[(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

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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 -3643.5 ± 16.7 kJ·mol−1
Dipole Moment 8.92 ± 1.08 D
Volume 796.18 Å 3
Surface Area 648.2 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
InChIKey VNGNREZAIZKCGC-HDCXRZRFSA-O
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