N-{2-[(2-{[(E)-{2-Methyl-3-Oxo-5-[(Phosphonooxy)Methyl]-4(3H)-Pyridinylidene}Methyl]Amino}Ethyl)Sulfanyl]Ethyl}Adenosine

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Formula C22H30N7O9PS
IUPAC Name (e)-2-[2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purine-1,3,7-triium-6-yl]amino]ethylsulfanyl]ethyl-[[2-methyl-3-oxo-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylene]ammonium
Molecular Mass 599.554 g·mol−1
Heat of Formation -1555.4 ± 16.7 kJ·mol−1
Dipole Moment 7.92 ± 1.08 D
Volume 656.55 Å 3
Surface Area 463.9 Å 2
HOMO Energy -7.94 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
InChIKey VSLXACWCGOFRBU-JUIVKVHMSA-N
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