The recent detection of proteinogenic amino acids and nucleobases in asteroid Bennu samples marks a pivotal discovery in astrobiology, yet the chemical pathways that govern their formation remain enigmatic. Here, we leverage computational chemistry and a systematic building-block approach, rooted in the hypothesis of hierarchical molecular assembly, to elucidate the thermodynamic properties and abundance trends observed in Bennu’s organic inventory. Our framework not only rationalizes the distribution patterns of amino acids and nucleobases but also underscores its broader applicability in reconstructing the primordial synthesis of organic molecules on early Earth and Mars. By bridging cosmochemistry with prebiotic scenarios, this work advances our understanding of how extraterrestrial chemistry could have seeded life’s molecular precursors.
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