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8-(isopentylsulfanyl)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione

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8-(isopentylsulfanyl)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID CHuH2RiA30Q
InChI InChI=1S/C20H26N4O2S/c1-13(2)10-11-27-19-21-17-16(18(25)23(5)20(26)22(17)4)24(19)12-15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3
InChIKey NAXBYLIPKREPOY-UHFFFAOYSA-N
Mol Weight 386.51 g/mol
Molecular Formula C20H26N4O2S
Exact Mass 386.177647 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AkP8sC49gif
Name 8-(Isopentylsulfanyl)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
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Exact Mass 386.177647265 u
Formula C20H26N4O2S
InChI InChI=1S/C20H26N4O2S/c1-13(2)10-11-27-19-21-17-16(18(25)23(5)20(26)22(17)4)24(19)12-15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3
InChIKey NAXBYLIPKREPOY-UHFFFAOYSA-N
Molecular Weight 386.514 g/mol
SMILES C12=C(N(CC=3C=CC(=CC3)C)C(=N1)SCCC(C)C)C(=O)N(C(N2C)=O)C