[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-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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Formula C21H35N7O13P2S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-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 687.554 g·mol−1
Heat of Formation -2820.0 ± 16.7 kJ·mol−1
Dipole Moment 5.44 ± 1.08 D
Volume 739.92 Å 3
Surface Area 571.31 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.58 ± eV
Point Group Symmetry C1
InChIKey VQYCDLFIJRNLEC-IBOSZNHHSA-O
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