Crystal structure of 2-[(2-acetoxyethoxy) methyl]-3-amino-1,2,4-triazin-5(2H)-one


  • Gene-Hsiang Lee Instrumentation Center, College of Science, National Taiwan University, Taipei City 106, Taiwan, ROC
  • Long-Chih Hwang Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Taiwan



1, 2, 4-Triazine, 4-Triazin-5(2H)-one, Acyclic Nucleoside Analogue, X-Ray Crystal Structure, Hydrogen Bonds.


The X-ray structural investigations has been carried out for the title compound, 2-[(2-acetoxyethoxy)methyl]-3-amino-1,2,4-triazin-5(2H)-one (1-[(2-acetoxyethoxy)methyl]-6-azaisocytosine), molecular formula C8H12N4O4, crystallizes in a monoclinic space group P-1 with a = 5.3124(3) Å, b = 7.3635(3) Å, c = 14.0170(8) Å, α = 81.5265(19)°, β = 85.852(2)°, γ = 76.760(2)°, V = 527.49(5) Å3 and Z = 2, resulting in a density, Dcalc, of 1.437 g/cm3. The hydrogen-bonding systems assemble with N-H···O [graph set C (6)], N-H···N [graph set R  (8)], and N-H···N combine with N-H···O [graph set R (12)]. The side chain of the molecular structure is further stabilized by short contacts formed by intermolecular C-H···O interactions.


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