[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [Hydroxy-[Hydroxy-[Hydroxy-[[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-2-Yl]Methoxy]Phosphoryl]Oxy-Phosphoryl]Oxy-Phosphoryl] Hydrogen Phosphate

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Formula C20H30N7O23P5++
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [hydroxy-[hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-ium-5-id-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
Molecular Mass 891.354 g·mol−1
Heat of Formation -5477.2 ± 16.7 kJ·mol−1
Dipole Moment 5.47 ± 1.08 D
Volume 846.96 Å 3
Surface Area 668.68 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
InChIKey SZNGCOGIOZXTFN-SLFMBYJQSA-Q
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