4-[7-(2,4-Dichlorobenzyl)-2,6-diketo-1,3-dimethyl-purin-8-yl]oxybenzoic acid methyl ester

SpectraBase Compound ID	3Mq2AdW1NRj
InChI	InChI=1S/C22H18Cl2N4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-13-4-7-14(23)10-16(13)24)21(25-18)33-15-8-5-12(6-9-15)20(30)32-3/h4-10H,11H2,1-3H3
InChIKey	NPKGVEYCEUZJML-UHFFFAOYSA-N Google Search
Mol Weight	489.32 g/mol
Molecular Formula	C22H18Cl2N4O5
Exact Mass	488.065425 g/mol

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SpectraBase Spectrum ID	1u6erD69kU4
Name	4-[7-(2,4-Dichlorobenzyl)-2,6-diketo-1,3-dimethyl-purin-8-yl]oxybenzoic acid methyl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	488.065425091 u
Formula	C22H18Cl2N4O5
InChI	InChI=1S/C22H18Cl2N4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-13-4-7-14(23)10-16(13)24)21(25-18)33-15-8-5-12(6-9-15)20(30)32-3/h4-10H,11H2,1-3H3
InChIKey	NPKGVEYCEUZJML-UHFFFAOYSA-N
Molecular Weight	489.315 g/mol
SMILES	C12=C(N(CC=3C(=CC(=CC3)Cl)Cl)C(=N1)OC=1C=CC(C(=O)OC)=CC1)C(=O)N(C(N2C)=O)C