293768
1-Methyluracil
99%
Synonym(s):
1-Methyl-2,4(1H,3H)-pyrimidinedione
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About This Item
Empirical Formula (Hill Notation):
C5H6N2O2
CAS Number:
Molecular Weight:
126.11
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Product Name
1-Methyluracil, 99%
InChI
1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
SMILES string
CN1C=CC(=O)NC1=O
InChI key
XBCXJKGHPABGSD-UHFFFAOYSA-N
assay
99%
mp
236-238 °C (lit.)
solubility
1 M NaOH: soluble 50 mg/mL, clear, colorless
Quality Level
Related Categories
General description
1-Methyluracil is of special importance in biochemistry, since uracil attaches ribose in ribonucleic acid (RNA) just precisely at the N1 atom. H-bond complex formation between 1-methyluracil and glycine has been investigated by theoretical calculations and FT-IR spectroscopy in Ar matrices. It forms 1:1 complexes with 9-ethyl-8-bromo-2,6-diaminopurine and the complex structure has been determined by three-dimensional X-ray diffraction methods.
signalword
Warning
hcodes
Hazard Classifications
Carc. 2
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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Marek Boczar et al.
The Journal of chemical physics, 128(16), 164506-164506 (2008-05-02)
Theoretical simulation of the band shape and fine structure of the N-H(D) stretching band is presented for 1-methyluracil and its deuterated derivative taking into account anharmonic coupling between the high-frequency N-H(D) stretching and the low-frequency N...O stretching vibrations, resonance interaction
Natalja Vogt et al.
The journal of physical chemistry. A, 117(44), 11374-11381 (2013-10-31)
As far as fundamental knowledge is concerned, the methyl derivatives of uracil can be considered as the simplest objects for studying the structural effects due to the substitution in the pyrimidyne nucleobases. From this point of view, 1-methyluracil is of
Parthapratim Munshi et al.
Acta crystallographica. Section A, Foundations of crystallography, 64(Pt 4), 465-475 (2008-06-19)
Anisotropic displacement parameters (ADPs) are compared for H atoms estimated using three recently described procedures, both among themselves and with neutron diffraction results. The results convincingly demonstrate that all methods are capable of giving excellent results for several benchmark systems
W T Klooster et al.
Acta crystallographica. Section B, Structural science, 48 ( Pt 2), 217-227 (1992-04-01)
1-Methyluracil (1-methyl-2,4-dioxopyrimidine), C5H6-N2O2, M(r) = 126.12, orthorhombic, Ibam, a = 13.188 (6), b = 13.175 (5), c = 6.214 (3) A, V = 1079.7 (8) A3, Z = 8, Dx = 1.552 g cm-3, lambda (Mo K alpha) = 0.7107
A Leś et al.
Journal of biomolecular structure & dynamics, 15(4), 703-715 (1998-03-26)
Theoretical quantum mechanical ab initio Hartree-Fock calculations on molecular systems, modeling processes related to the specificity of thymidylate synthase inactivation are reported. We considered several steps of the methylation of the substrate dUMP and 4- or 5-mono- and 4,5-bisubstituted dUMP
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