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

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7-(4-chlorobenzyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID J7PJuRxA9na
InChI InChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,25)
InChIKey QICRPHYLJLBWSV-UHFFFAOYSA-N
Mol Weight 423.9 g/mol
Molecular Formula C22H22ClN5O2
Exact Mass 423.146203 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BduIRkJUl8D
Name 7-(4-Chlorobenzyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-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 423.146202666 u
Formula C22H22ClN5O2
InChI InChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,25)
InChIKey QICRPHYLJLBWSV-UHFFFAOYSA-N
Molecular Weight 423.904 g/mol
SMILES N(C1=NC2=C(N1CC=1C=CC(=CC1)Cl)C(=O)N(C(N2C)=O)C)CCC1=CC=CC=C1