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3-[[2-[[7-(2-Chlorobenzyl)-2,6-diketo-1,3-dimethyl-purin-8-yl]thio]acetyl]amino]-3-(4-methoxyphenyl)propionic acid ethyl ester

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

3-[[2-[[7-(2-Chlorobenzyl)-2,6-diketo-1,3-dimethyl-purin-8-yl]thio]acetyl]amino]-3-(4-methoxyphenyl)propionic acid ethyl ester
SpectraBase Compound ID JCDVubRjGUT
InChI InChI=1S/C28H30ClN5O6S/c1-5-40-23(36)14-21(17-10-12-19(39-4)13-11-17)30-22(35)16-41-27-31-25-24(26(37)33(3)28(38)32(25)2)34(27)15-18-8-6-7-9-20(18)29/h6-13,21H,5,14-16H2,1-4H3,(H,30,35)
InChIKey MZGWZSFVDNONQN-UHFFFAOYSA-N
Mol Weight 600.09 g/mol
Molecular Formula C28H30ClN5O6S
Exact Mass 599.160533 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IRl9eSQSOYp
Name 3-[[2-[[7-(2-Chlorobenzyl)-2,6-diketo-1,3-dimethyl-purin-8-yl]thio]acetyl]amino]-3-(4-methoxyphenyl)propionic acid ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 599.160532574 u
Formula C28H30ClN5O6S
InChI InChI=1S/C28H30ClN5O6S/c1-5-40-23(36)14-21(17-10-12-19(39-4)13-11-17)30-22(35)16-41-27-31-25-24(26(37)33(3)28(38)32(25)2)34(27)15-18-8-6-7-9-20(18)29/h6-13,21H,5,14-16H2,1-4H3,(H,30,35)
InChIKey MZGWZSFVDNONQN-UHFFFAOYSA-N
Molecular Weight 600.090 g/mol
SMILES C12=C(N(CC=3C(Cl)=CC=CC3)C(=N1)SCC(NC(CC(=O)OCC)C=1C=CC(=CC1)OC)=O)C(=O)N(C(N2C)=O)C