[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-[[Hydroxy-[(E)-4-(4-Hydroxy-6-Methoxy-7-Methyl-3-Oxo-1H-Isobenzofuran-5-Yl)-2-Methyl-But-2-Enoxy]Phosphoryl]Methyl]Phosphinic Acid

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Formula C26H33N5O13P2
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy-[(e)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-isobenzofuran-5-yl)-2-methyl-but-2-enoxy]phosphoryl]methyl]phosphinic acid
Molecular Mass 685.513 g·mol−1
Heat of Formation -2497.0 ± 16.7 kJ·mol−1
Dipole Moment 7.26 ± 1.08 D
Volume 727.0 Å 3
Surface Area 475.63 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
InChIKey CKGPMJREOJUGEA-AWOYCZEKSA-O
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