2-(methylthio)pyrimidine-4,6-diol(1979-98-2) IR2
Product Name2-(methylthio)pyrimidine-4,6-diol
CAS1979-98-2
Molecular FormulaC5H6N2O2S
Molecular Weight158.18
InChIInChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
InChIKey AEXCUJUYEZIWJV-UHFFFAOYSA-N
SmilesC1(SC)=NC(O)=CC(=O)N1
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MassMS-IW-1585 2-methylthio-4,6-pyrimidinediol C5H6N2O2S (Mass of molecular ion: 158)
Source Temperature: 190 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 1.3 18.0 5.7 28.0 4.0 29.0 1.9 30.0 1.8 39.0 1.0 40.0 1.9 41.0 4.2 42.0 7.4 43.0 34.2 44.0 7.0 45.0 5.8 46.0 4.0 47.0 5.1 48.0 2.4 56.0 2.5 57.0 2.5 59.0 1.9 60.0 2.3 67.0 2.3 68.0 3.5 69.0 46.4 70.0 2.8 71.0 1.3 73.0 4.8 74.0 6.4 84.0 2.1 85.0 9.4 86.0 4.9 88.0 1.4 89.0 5.5 90.0 8.3 96.0 1.8 97.0 6.4 98.0 1.0 102.0 1.4 111.0 11.5 112.0 14.7 113.0 1.3 115.0 1.3 116.0 7.8 117.0 2.3 125.0 3.7 126.0 1.0 130.0 6.8 143.0 1.5 157.0 2.1 158.0 100.0 159.0 8.8 160.0 5.2 172.0 4.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H6 N2 O2 S 0.033 g : 0.5 ml DMSO-d6 2-methylthio-4,6-pyrimidinediol 
Assign. Shift(ppm)
A 11.8 B 5.157 C 2.475
Hz ppm Int.2061.36 5.158 372 989.28 2.476 1000
in DMSO-d6
KBr disc
nujol mull
