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8-(allylsulfanyl)-7-(2-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

View entire compound with spectra: 2 NMR

8-(allylsulfanyl)-7-(2-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID EAvtk2xKLRK
InChI InChI=1S/C16H15ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-6-4-5-7-11(10)17/h3-7H,1,8-9H2,2H3,(H,19,22,23)
InChIKey FTQUYAYDTPGLRF-UHFFFAOYSA-N
Mol Weight 362.84 g/mol
Molecular Formula C16H15ClN4O2S
Exact Mass 362.060425 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 90ksw9gAkZ3
Name 8-(Allylsulfanyl)-7-(2-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
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Exact Mass 362.060424611 u
Formula C16H15ClN4O2S
InChI InChI=1S/C16H15ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-6-4-5-7-11(10)17/h3-7H,1,8-9H2,2H3,(H,19,22,23)
InChIKey FTQUYAYDTPGLRF-UHFFFAOYSA-N
Molecular Weight 362.835 g/mol
SMILES N1C(N(C2=C(C1=O)N(C(=N2)SCC=C)CC1=C(Cl)C=CC=C1)C)=O