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7-[2-(4-Bromophenyl)-2-keto-ethyl]-1,3-dimethyl-8-(4-piperonylpiperazino)xanthine

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7-[2-(4-Bromophenyl)-2-keto-ethyl]-1,3-dimethyl-8-(4-piperonylpiperazino)xanthine
SpectraBase Compound ID 5MFfruuSivj
InChI InChI=1S/C27H27BrN6O5/c1-30-24-23(25(36)31(2)27(30)37)34(15-20(35)18-4-6-19(28)7-5-18)26(29-24)33-11-9-32(10-12-33)14-17-3-8-21-22(13-17)39-16-38-21/h3-8,13H,9-12,14-16H2,1-2H3
InChIKey XNCRJDJXKFXHNE-UHFFFAOYSA-N
Mol Weight 595.45 g/mol
Molecular Formula C27H27BrN6O5
Exact Mass 594.122631 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7qrCPDqvM7R
Name 7-[2-(4-Bromophenyl)-2-keto-ethyl]-1,3-dimethyl-8-(4-piperonylpiperazino)xanthine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 594.122630988 u
Formula C27H27BrN6O5
InChI InChI=1S/C27H27BrN6O5/c1-30-24-23(25(36)31(2)27(30)37)34(15-20(35)18-4-6-19(28)7-5-18)26(29-24)33-11-9-32(10-12-33)14-17-3-8-21-22(13-17)39-16-38-21/h3-8,13H,9-12,14-16H2,1-2H3
InChIKey XNCRJDJXKFXHNE-UHFFFAOYSA-N
Molecular Weight 595.454 g/mol
SMILES C12=C(N(CC(C=3C=CC(=CC3)Br)=O)C(=N1)N1CCN(CC3=CC=4OCOC4C=C3)CC1)C(=O)N(C(N2C)=O)C