[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(3R)-4-[[3-[2-[[2-(3,5-Dihydroxyphenyl)Acetyl]Amino]Ethylamino]-3-Oxo-Propyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxo-Butyl] Hydrogen Phosphate

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Formula C29H45N8O19P3
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-4-[[3-[2-[[2-(3,5-dihydroxyphenyl)acetyl]amino]ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 902.631 g·mol−1
Heat of Formation -4167.4 ± 16.7 kJ·mol−1
Dipole Moment 0.96 ± 1.08 D
Volume 976.65 Å 3
Surface Area 714.4 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.65 ± eV
Point Group Symmetry C1
InChIKey NKIVDCXKZRWOBO-CECATXLMSA-O
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