Purine(120-73-0) MS
Molecular FormulaC5H4N4
Molecular Weight120.11
InChIInChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey KDCGOANMDULRCW-UHFFFAOYSA-N
SmilesN1C2C(=NC=NC=2)NC=1
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MassMS-KW-0258 purine C5H4N4 (Mass of molecular ion: 120)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
27.0 1.8 28.0 16.8 38.0 6.4 39.0 8.2 40.0 4.5 41.0 1.8 46.5 1.3 51.0 1.8 52.0 9.9 53.0 3.4 64.0 1.1 65.0 6.1 66.0 31.1 67.0 3.0 92.0 4.0 93.0 22.7 94.0 1.4 119.0 2.7 120.0 100.0 121.0 7.3
400 MHz in DMSO-d6
400 MHz in D2O
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1H NMR 399.65 MHz C5 H4 N4 0.036 g : 0.5 ml DMSO-d6 purine 
Assign. Shift(ppm)
A 13.5 B 9.207 C 8.993 D 8.703 ASSIGNED BY C-H COSY
Hz ppm Int.3679.85 9.208 1000 3594.17 8.994 888 3478.99 8.706 637
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1H NMR 399.65 MHz C5 H4 N4 0.030 g : 0.5 ml D2O purine Assign. Shift(ppm)
A 8.833 B 8.719 C 8.501
Hz ppm Int.3530.40 8.834 833 3484.86 8.720 1000 3397.58 8.502 858
in DMSO-d6
in D20
in CDCl3
KBr disc
nujol mull
ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF
