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5-[({[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetyl)amino]-2-phenyl-2H-1,2,3-triazole-4-carboxamide

View entire compound with spectra: 1 NMR, and 1 MS (GC)

5-[({[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetyl)amino]-2-phenyl-2H-1,2,3-triazole-4-carboxamide
SpectraBase Compound ID A8fm1LsDu6x
InChI InChI=1S/C25H22ClN9O4S/c1-32-22-19(23(38)33(2)25(32)39)34(12-14-8-6-7-11-16(14)26)24(29-22)40-13-17(36)28-21-18(20(27)37)30-35(31-21)15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H2,27,37)(H,28,31,36)
InChIKey DBOGWXIYYBUWNS-UHFFFAOYSA-N
Mol Weight 580.02 g/mol
Molecular Formula C25H22ClN9O4S
Exact Mass 579.120399 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID EYgf1rjIrns
Name 2H-1,2,3-triazole-4-carboxamide, 5-[[[[7-[(2-chlorophenyl)methyl]-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]thio]acetyl]amino]-2-phenyl-
Copyright Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 579.120399094 u
Formula C25H22ClN9O4S
InChI InChI=1S/C25H22ClN9O4S/c1-32-22-19(23(38)33(2)25(32)39)34(12-14-8-6-7-11-16(14)26)24(29-22)40-13-17(36)28-21-18(20(27)37)30-35(31-21)15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H2,27,37)(H,28,31,36)
InChIKey DBOGWXIYYBUWNS-UHFFFAOYSA-N
Molecular Weight 580.023 g/mol
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_16472
Solvent DMSO-d6
Source Vendor ID: NMR/11210010; Lab Info: SAD; Lab Number: 2