Adenosine, 5'-O-[Hydroxy[[Hydroxy[(3R)-3-Hydroxy-4-[[3-[[2-[[(3S)-3-Hydroxy-1-Oxohexyl]Thio]Ethyl]Amino]-3-Oxopropyl]Amino]-2,2-Dimethyl-4-Oxobutoxy]Phosphinyl]Oxy]Phosphinyl]-, 3'-(Dihydrogen Phosphate), Ion(4-)

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Formula C27H44N7O18P3S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxy]tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(3r)-3-hydroxy-4-[[3-[2-[(3s)-3-hydroxyhexanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] phosphate
Molecular Mass 879.661 g·mol−1
Heat of Formation -3454.9 ± 16.7 kJ·mol−1
Dipole Moment 2.62 ± 1.08 D
Volume 933.95 Å 3
Surface Area 654.5 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -1.32 ± eV
Point Group Symmetry C1
InChIKey VAAHKRMGOFIORX-IKTBLOROSA-J
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