7-(2-Chlorobenzyl)-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylthio]xanthine

SpectraBase Compound ID	21zmdo3GF0v
InChI	InChI=1S/C20H20ClN7O4S/c1-12-22-10-15(28(31)32)26(12)8-9-33-19-23-17-16(18(29)25(3)20(30)24(17)2)27(19)11-13-6-4-5-7-14(13)21/h4-7,10H,8-9,11H2,1-3H3
InChIKey	YTCMCAJISQTDPS-UHFFFAOYSA-N Google Search
Mol Weight	489.94 g/mol
Molecular Formula	C20H20ClN7O4S
Exact Mass	489.098601 g/mol

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SpectraBase Spectrum ID	8TbIlXHfEwG
Name	1H-purine-2,6-dione, 7-[(2-chlorophenyl)methyl]-3,7-dihydro-1,3-dimethyl-8-[[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]thio]-
Copyright	Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	489.098601022 u
Formula	C20H20ClN7O4S
InChI	InChI=1S/C20H20ClN7O4S/c1-12-22-10-15(28(31)32)26(12)8-9-33-19-23-17-16(18(29)25(3)20(30)24(17)2)27(19)11-13-6-4-5-7-14(13)21/h4-7,10H,8-9,11H2,1-3H3
InChIKey	YTCMCAJISQTDPS-UHFFFAOYSA-N
Molecular Weight	489.938 g/mol
NMR Offset	18.0068
NMR Spectrometer Frequency	500.134
Observed nucleus	1H
Sample State	Soluted
Sample_ID	1H_CB_2017_8404
Solvent	DMSO-d6
Source	Vendor ID: NMR/9322306; Lab Info: SAD; Lab Number: SAD-1001158