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1-(2-chlorobenzyl)-8-[(4-chlorobenzyl)oxy]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

View entire compound with spectra: 2 NMR

1-(2-chlorobenzyl)-8-[(4-chlorobenzyl)oxy]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID 2DPwyb1eWOL
InChI InChI=1S/C21H18Cl2N4O3/c1-25-17-18(24-20(25)30-12-13-7-9-15(22)10-8-13)26(2)21(29)27(19(17)28)11-14-5-3-4-6-16(14)23/h3-10H,11-12H2,1-2H3
InChIKey YLRWUKCXMFFCFC-UHFFFAOYSA-N
Mol Weight 445.31 g/mol
Molecular Formula C21H18Cl2N4O3
Exact Mass 444.075596 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FjCSAexhpoV
Name 1-(2-Chlorobenzyl)-8-[(4-chlorobenzyl)oxy]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.075595853 u
Formula C21H18Cl2N4O3
InChI InChI=1S/C21H18Cl2N4O3/c1-25-17-18(24-20(25)30-12-13-7-9-15(22)10-8-13)26(2)21(29)27(19(17)28)11-14-5-3-4-6-16(14)23/h3-10H,11-12H2,1-2H3
InChIKey YLRWUKCXMFFCFC-UHFFFAOYSA-N
Molecular Weight 445.306 g/mol
SMILES C12=C(N(C)C(N(C2=O)CC=2C(Cl)=CC=CC2)=O)N=C(N1C)OCC1=CC=C(C=C1)Cl