[(2S,3S,4R,5R)-5-(3-Acetylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2S,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphate

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Properties Simple | Detailed

Formula C22H30N6O17P3+
IUPAC Name [(2s,3s,4r,5r)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2s,3r,4r,5r)-5-(6-amino-8h-purin-9-ium-8-ylium-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate
Molecular Mass 743.425 g·mol−1
Heat of Formation -3378.5 ± 16.7 kJ·mol−1
Dipole Moment 27.50 ± 1.08 D
Volume 736.58 Å 3
Surface Area 609.81 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -3.46 ± eV
Point Group Symmetry C1
InChIKey CWZSJEPJRFQEBR-SIEFPTHMSA-N
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