5-Fluorouracil(51-21-8) IR2
Product Name5-Fluorouracil
CAS51-21-8
Molecular FormulaC4H3FN2O2
Molecular Weight130.08
InChIInChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKey GHASVSINZRGABV-UHFFFAOYSA-N
SmilesC1(=O)NC=C(F)C(=O)N1
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MassMS-NW-5016 5-fluoro-2,4(1H,3H)-pyrimidinedione C4H3FN2O2 (Mass of molecular ion: 130)
Source Temperature: 130 °C Sample Temperature: 110 °C Direct, 75 eV
17.0 2.0 18.0 8.8 26.0 1.0 27.0 2.9 28.0 46.9 29.0 1.4 31.0 9.7 32.0 3.1 38.0 1.5 39.0 2.1 40.0 1.8 41.0 1.8 42.0 1.6 43.0 5.7 44.0 7.1 51.0 1.1 53.0 1.4 57.0 1.7 58.0 7.4 59.0 10.0 60.0 34.1 61.0 1.1 70.0 3.1 74.0 1.4 80.0 1.6 86.0 1.6 87.0 42.5 88.0 6.0 130.0 100.0 131.0 5.7
parameter in DMSO-d6+HCl
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1H NMR 300 MHz C4 H3 F N2 O2 12 % in DMSO-d6+HCl 5-fluoro-2,4(1H,3H)-pyrimidinedione 
Parameter ppm Hz
D(A) 7.73 D(B) 11.46 J(A,B) 5.9 J(A,X) 6.1 J(B,X) 0.0 D(C) 10.70 KOKKO,J.P. ET AL. J.AM.CHEM.SOC. 84, 1042 (1962) ACLIDIFIED BY PASSING ONE BUBBLE OF ANHYDROVS HCL THROUGH THE SAMPLE.
Hz ppm Int.3440.95 11.470 501 3435.11 11.450 506 3210.00 10.700 1000 2324.98 7.750 255 2319.00 7.730 482 2313.03 7.710 253
KBr disc
nujol mull
TI(III) COMPLEX IN C6H6/C6H5(CH3), 77K
