メチル[ヒドロキシ(フェニル)ホスホノメチル]ホスホナートメタノール溶媒和物の結晶構造解析
This study reports the crystal structure of a monoesterified bisphosphonate compound (C8H12O7P2·CH4O) featuring a stable P-C-P backbone, classifying it as an analog of inorganic pyrophosphate. Masking of ionizable groups via phosphonoester introduction was anticipated to increase lipophilicity and facilitate metabolic processing. X-ray analysis revealed that molecules form dimers through intermolecular hydrogen bonding at the phosphonic acid groups. These dimers align laterally to generate infinite ribbon structures along the a-axis, which are further cross-linked along the b-axis through a disordered methanol solvent molecule occupying two sites with approximate occupancy factors of 0.6 and 0.4. Methyl group hydrogen atoms in the parent molecule are equally disordered across two positions, contributing to the overall structural complexity of the extended hydrogen-bonded network.
Masking of ionizable phosphonic acid groups through esterification was designed to increase lipophilicity, potentially enhancing membrane permeability and metabolic activation as a prodrug strategy.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/21201089