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

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Properties Simple | Detailed

Formula C21H37N7O19P4S
IUPAC Name [[(2r,3r,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-diphosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Molecular Mass 847.514 g·mol−1
Heat of Formation -4489.7 ± 16.7 kJ·mol−1
Dipole Moment 12.69 ± 1.08 D
Volume 871.63 Å 3
Surface Area 696.71 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -1.68 ± eV
Point Group Symmetry C1
InChIKey AGZPHEHSQFTCRM-IBOSZNHHSA-O
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