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1-(3-bromobenzyl)-8-chloro-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

View entire compound with spectra: 2 NMR

1-(3-bromobenzyl)-8-chloro-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID JY7E3x4K7Iq
InChI InChI=1S/C14H12BrClN4O2/c1-18-10-11(17-13(18)16)19(2)14(22)20(12(10)21)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3
InChIKey GIFNEFRXIUPPAK-UHFFFAOYSA-N
Mol Weight 383.63 g/mol
Molecular Formula C14H12BrClN4O2
Exact Mass 381.983216 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LH1OYf726zZ
Name 1-(3-Bromobenzyl)-8-chloro-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
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Exact Mass 381.983216340 u
Formula C14H12BrClN4O2
InChI InChI=1S/C14H12BrClN4O2/c1-18-10-11(17-13(18)16)19(2)14(22)20(12(10)21)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3
InChIKey GIFNEFRXIUPPAK-UHFFFAOYSA-N
Molecular Weight 383.633 g/mol
SMILES C12=C(C(=O)N(C(N2C)=O)CC2=CC(Br)=CC=C2)N(C)C(=N1)Cl