[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl] [(2R,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Formula C19H25N7O15P2++
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 653.387 g·mol−1
Heat of Formation -2913.9 ± 16.7 kJ·mol−1
Dipole Moment 3.88 ± 1.08 D
Volume 651.66 Å 3
Surface Area 543.9 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
InChIKey KIRWMLIHTYKASJ-KPKSGTNCSA-Q
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