The broad spectrum of health conditions and the global pandemic, leading to inadequate medical oxygen supply and management, has driven interest in developing porous nanocarriers for effective oxygenation strategies. We aim to develop an injectable oxygen carrier with regard to biocompatibility, safety, prehospital availability, and universal applicability. In this study, we have tried to identify important functional sites on metal-organic frameworks (MOFs) for gas binding with the help of Grand canonical Monte Carlo simulation. We have synthesized a copper-based MOF (Cu-BTC) with a 1,3,5-benzenetricarboxylic acid linker through a solvothermal approach as a competent porous adsorbent for oxygen storage and delivery. To optimize process variables, we performed statistical analysis using response surface methodology. A quadratic model was developed to study the interaction between independent variables and the response (i.e., maximizing surface area), whose adequacy is validated by the correlation between experimental and predicted values using the ANOVA method. The synthesized Cu-BTC, before and after oxygen loading, was characterized using X-ray diffraction, surface area, along with pore distribution measurement, particle size analysis, scanning electron microscopy, transmission electron microscopy, and gas adsorption studies. The Cu-BTC MOF exhibited an oxygen uptake of 4.6 mmol g