[[(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-[(4S)-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 C27H34N8O18P3
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-[(4s)-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 851.523 g·mol−1
Heat of Formation -3594.7 ± 16.7 kJ·mol−1
Dipole Moment 3.16 ± 1.08 D
Volume 874.2 Å 3
Surface Area 681.55 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -1.76 ± eV
Point Group Symmetry C1
InChIKey DOALFFXQNWJLRU-BGARNJTLSA-O
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