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Updated: Jun 5, 2026

Determination of the Gas-phase Acidities of Oligopeptides
Published on: June 24, 2013
Redetermination of orotic acid monohydrate
1Chemistry Department, 'Sapienza' University of Rome, P. le A. Moro 5, I-00185 Rome, Italy.
Abstract:
The crystal structure of the title compound, which is also known as vitamin B(13) (systematic name: 2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidine-4-carboxylic acid monohydrate), C(5)H(4)N(2)O(4)·H(2)O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973 ▶), 46, 2011-2019]. The present redetermination provides more precise values of the mol-ecular geometry. The asymmetric unit comprises a planar diketo tautomer and a solvent water mol-ecule. In the crystal structure, mol-ecules are connected by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water mol-ecule.
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