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

View entire compound with spectra: 2 NMR

7-(4-chlorobenzyl)-1,3-dimethyl-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID 3MTDL5m0XAt
InChI InChI=1S/C20H24ClN5O2/c1-23-18-17(19(27)24(2)20(23)28)26(12-14-6-8-15(21)9-7-14)16(22-18)13-25-10-4-3-5-11-25/h6-9H,3-5,10-13H2,1-2H3
InChIKey JBTALJLZNHBYKA-UHFFFAOYSA-N
Mol Weight 401.9 g/mol
Molecular Formula C20H24ClN5O2
Exact Mass 401.161853 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Itf4fPegBhV
Name 7-(4-Chlorobenzyl)-1,3-dimethyl-8-(1-piperidinylmethyl)-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 401.161852731 u
Formula C20H24ClN5O2
InChI InChI=1S/C20H24ClN5O2/c1-23-18-17(19(27)24(2)20(23)28)26(12-14-6-8-15(21)9-7-14)16(22-18)13-25-10-4-3-5-11-25/h6-9H,3-5,10-13H2,1-2H3
InChIKey JBTALJLZNHBYKA-UHFFFAOYSA-N
Molecular Weight 401.898 g/mol
SMILES C12=C(N(C)C(N(C2=O)C)=O)N=C(N1CC=1C=CC(=CC1)Cl)CN1CCCCC1