Interaction Scheme

Molecule

Untitled
1,3-Dimethylbarbituric acid

Host

Waldvogel
Triphenylenol-tris([1,3]dioxole)-tris(bicyclo[3...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 420.0 ± 70.0 M-1
Kd =
logKa = 2.62 ± 0.07
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.97 ± 0.42 -3.58 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Dichloromethane-d2
Please find here information about the dataset this interaction is part of.
Citation:

C. A. Schalley, S. R. Waldvogel, R. Fröhlich, SupraBank 2024, First Artificial Receptor for Caffeine—A New Concept for the Complexation of Alkylated Oxopurines (dataset). https://doi.org/10.34804/supra.20210928208

Link: https://doi.org/10.34804/supra.20210928208
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Please find here information about the scholarly article describing the results derived from that data.

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,3-Dimethylbarbituric acid (0.047619047619047616 M) and Triphenylenol-tris([1,3]dioxole)-tris(bicyclo[3.3.1]nonanyl)hexylurea (0 — 0.09523809523809523 M).