5-Nitrouracil(611-08-5) MS
Product Name5-Nitrouracil
CAS611-08-5
Molecular FormulaC4H3N3O4
Molecular Weight157.08
InChIInChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChIKey TUARVSWVPPVUGS-UHFFFAOYSA-N
SmilesC1(=O)NC=C([N+]([O-])=O)C(=O)N1
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MassMS-NW-0730 5-nitro-2,4(1H,3H)-pyrimidinedione C4H3N3O4 (Mass of molecular ion: 157)
Source Temperature: 210 °C Sample Temperature: 250 °C Direct, 75 eV
12.0 2.6 13.0 1.0 14.0 1.1 15.0 3.4 16.0 2.6 17.0 4.7 18.0 21.7 25.0 1.3 26.0 10.4 27.0 59.0 28.0 100.0 29.0 17.6 30.0 43.5 32.0 1.0 38.0 6.2 39.0 14.8 40.0 39.7 41.0 6.8 42.0 23.8 43.0 89.8 44.0 78.8 45.0 1.9 46.0 4.0 48.0 6.2 51.0 1.0 52.0 7.0 53.0 20.1 54.0 12.6 55.0 7.2 56.0 20.3 57.0 2.6 66.0 1.1 67.0 58.4 68.0 7.5 69.0 6.5 70.0 28.9 71.0 19.6 81.0 4.6 82.0 2.0 83.0 1.7 84.0 1.7 95.0 1.0 96.0 4.2 97.0 2.5 98.0 9.0 99.0 7.7 110.0 1.0 111.0 1.2 114.0 3.7 115.0 2.3 127.0 8.7 141.0 3.6 157.0 73.6 158.0 4.5
parameter in DMSO-d6
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1H NMR 300 MHz C4 H3 N3 O4 0.041 g : 0.5 ml DMSO-d6 5-nitro-2,4(1H,3H)-pyrimidinedione 
Parameter ppm Hz
D(A) *1 12.19 D(B) *1 11.75 D(C) 8.843
Hz ppm Int.3657.01 12.190 35 3525.02 11.750 118 2652.91 8.843 1000
KBr disc
nujol mull
X-RAY IRRAD. 15N-LABELED
