[[(2R,3R,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-[(4R)-3-Carbamoyl-4-(3H-Pyridin-1-Ium-3-Ide-4-Carbonyl)-4H-Pyridin-1-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Formula C27H33N8O18P3
IUPAC Name [[(2r,3r,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-[(4r)-3-carbamoyl-4-(3h-pyridin-1-ium-3-ide-4-carbonyl)-4h-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 850.515 g·mol−1
Heat of Formation -3662.9 ± 16.7 kJ·mol−1
Dipole Moment 6.28 ± 1.08 D
Volume 848.33 Å 3
Surface Area 660.3 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -1.34 ± eV
Point Group Symmetry C1
InChIKey DOALFFXQNWJLRU-MXUAFQDZSA-O
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