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1,3-Bis(2-oxoprop-yl)thymine.

Bogdan Doboszewski1, Alexander Y Nazarenko2, Fábio da Paixão Soares1

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Summary
This summary is machine-generated.

This study details the crystal structure of 5-methyl-1,3-bis-(2-oxopropyl)pyrimidine-2,4(1H,3H)-dione. Molecular structure and intermolecular interactions were analyzed in the solid state.

Keywords:
2-oxoprop­ylcrystal structuresubstituted nucleobasethymine

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Molecular Structure

Background:

  • Thymine derivatives are crucial in various biological and chemical processes.
  • Understanding the solid-state structure of modified nucleobases provides insights into molecular interactions and potential applications.

Purpose of the Study:

  • To elucidate the crystal structure and intermolecular interactions of 5-methyl-1,3-bis-(2-oxopropyl)pyrimidine-2,4(1H,3H)-dione.
  • To analyze the spatial arrangement of the 2-oxopropyl substituents relative to the pyrimidine core.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
  • Analysis of bond lengths, bond angles, and intermolecular interactions (C-H⋯O) was performed.

Main Results:

  • The systematic name 5-methyl-1,3-bis-(2-oxopropyl)pyrimidine-2,4(1H,3H)-dione was confirmed.
  • The two 2-oxopropyl groups were observed to be nearly perpendicular to the planar thymine unit.
  • One methyl group of an oxopropyl substituent exhibited disorder.
  • C-H⋯O interactions were identified, forming (001) layers in the crystal.

Conclusions:

  • The study provides a detailed structural characterization of a novel thymine derivative.
  • The observed molecular geometry and intermolecular interactions offer fundamental insights into the packing of such molecules in the solid state.