[(2R,3S,4S,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy(Oxo)Phosphaniumyl] Phosphate; (1R,2R)-2-Hydroxy-2-[Hydroxy-[[3-[2-[(E)-3-(4-Hydroxy-3,5-Dimethoxy-Phenyl)Prop-2-Enoyl]Sulfanylethylamino]-3-Oxo-Propyl]Amino]Methyl]-3,3-Dimethyl-Cyclopropanolate

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Formula C32H48N7O20P3S
IUPAC Name [(2r,3s,4s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy(oxo)phosphaniumyl] phosphate; (1r,2r)-2-hydroxy-2-[hydroxy-[[3-[2-[(e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]sulfanylethylamino]-3-oxo-propyl]amino]methyl]-3,3-dimethyl-cyclopropanolate
Molecular Mass 975.745 g·mol−1
Heat of Formation -3875.0 ± 16.7 kJ·mol−1
Dipole Moment 19.46 ± 1.08 D
Volume 1016.42 Å 3
Surface Area 858.39 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
InChIKey OOEAPZSOGLJWQW-LLRXFUFBSA-O
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