3-ISOBUTYL-1-METHYLXANTHINE(28822-58-4) IR1
Product Name3-ISOBUTYL-1-METHYLXANTHINE
CAS28822-58-4
Molecular FormulaC10H14N4O2
Molecular Weight222.24
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChIKey APIXJSLKIYYUKG-UHFFFAOYSA-N
SmilesN1C2=C(N(CC(C)C)C(=O)N(C)C2=O)NC=1
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MassMS-NW-6709 3-isobutyl-1-methyl-2,6(1H,3H)-purinedione C10H14N4O2 (Mass of molecular ion: 222)
Source Temperature: 210 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 4.9 26.0 1.1 27.0 13.9 28.0 20.2 29.0 13.6 30.0 2.8 38.0 2.4 39.0 17.1 40.0 20.9 41.0 26.5 42.0 7.2 43.0 5.5 51.0 1.0 52.0 2.5 53.0 12.6 54.0 12.8 55.0 5.9 56.0 4.3 57.0 3.0 58.0 5.8 65.0 2.0 66.0 7.2 67.0 31.1 68.0 8.9 69.0 1.7 70.0 1.5 80.0 2.2 81.0 3.9 82.0 2.7 83.0 1.4 93.0 3.6 94.0 10.8 95.0 6.7 96.0 1.9 108.0 2.1 109.0 19.9 110.0 7.5 111.0 1.0 120.0 1.9 121.0 1.7 122.0 100.0 123.0 9.6 124.0 1.1 136.0 6.2 137.0 7.2 138.0 3.3 149.0 1.3 150.0 4.0 151.0 2.5 166.0 72.0 167.0 9.8 179.0 14.5 180.0 4.9 207.0 1.6 222.0 13.4 223.0 1.9
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C10 H14 N4 O2 0.044 g : 0.5 ml DMSO-d6 3-isobutyl-1-methyl-2,6(1H,3H)-purinedione 
Assign. Shift(ppm)
A 13.54 B 8.018 C 3.830 D 3.267 E 2.23 F 0.882 DMSO-D6 SIGNAL AT 2.5 PPM REMOVED
Hz ppm Int.1212.35 13.537 24 718.12 8.019 376 347.09 3.876 180 339.75 3.794 206 292.58 3.267 1000 285.06 3.183 25 205.93 2.300 31 199.18 2.224 39 192.26 2.147 33 82.29 0.919 655 75.62 0.845 585 66.74 0.746 25
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1H NMR 399.65 MHz C10 H14 N4 O2 0.035 g : 0.5 ml DMSO-d6 3-isobutyl-1-methyl-2,6(1H,3H)-purinedione Assign. Shift(ppm)
A 13.6 B 8.036 C 3.829 D 3.266 E 2.215 F 0.881
Hz ppm Int.5425.65 13.577 39 3211.89 8.037 258 1534.47 3.840 221 1526.99 3.821 225 1305.40 3.267 1000 892.56 2.234 38 885.72 2.217 49 878.88 2.200 39 355.57 0.890 819 348.95 0.874 768
in DMSO-d6
KBr disc
nujol mull
