Supplementary Information for "Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications"

This is the external Supplementary Information for our publication "Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications".

The .zip files contains the raw data and metadata for all items (supplementary and main text) as well as the calculation results. This includes UV, HPLC, NMR, DFT and MD results. This revised version presents extended DFT results (now including dispersion contributions) as well as additional NMR data (now including analytical data for isolated 1f, among other data).

To some extent, this work builds on and borrows from our previous publications on spectral unmixing (https://doi.org/10.3390/mps2030060, https://doi.org/10.1002/cbic.202000204), continuous reaction monitoring (https://doi.org/10.1021/acs.analchem.1c05356), and thermodynamic reaction control (https://doi.org/10.1002/adsc.201901230, https://doi.org/10.5281/zenodo.3568858, https://doi.org/10.1002/cphc.202000901, https://doi.org/10.1021/acscatal.1c02589).