(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

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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 -1571.8 ± 16.7 kJ·mol−1
Dipole Moment 8.64 ± 1.08 D
Volume 652.11 Å 3
Surface Area 463.48 Å 2
HOMO Energy -7.90 ± 0.55 eV
LUMO Energy -0.78 ± eV
Point Group Symmetry C1
InChIKey GDHOUAUSPLOQIF-CIVUBGFFSA-O
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