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3-bromo-4-hydroxy-5-methoxybenzaldehyde [3-methyl-2,6-dioxo-7-(2-phenoxyethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazone

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3-bromo-4-hydroxy-5-methoxybenzaldehyde [3-methyl-2,6-dioxo-7-(2-phenoxyethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazone
SpectraBase Compound ID B2kYHdiZ3i4
InChI InChI=1S/C22H21BrN6O5/c1-28-19-17(20(31)26-22(28)32)29(8-9-34-14-6-4-3-5-7-14)21(25-19)27-24-12-13-10-15(23)18(30)16(11-13)33-2/h3-7,10-12,30H,8-9H2,1-2H3,(H,25,27)(H,26,31,32)/b24-12+
InChIKey QSPSHOHGGKUFOF-WYMPLXKRSA-N
Mol Weight 529.35 g/mol
Molecular Formula C22H21BrN6O5
Exact Mass 528.075681 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JR9yRYzETTX
Name 3-Bromo-4-hydroxy-5-methoxybenzaldehyde [3-methyl-2,6-dioxo-7-(2-phenoxyethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 528.075680795 u
Formula C22H21BrN6O5
InChI InChI=1S/C22H21BrN6O5/c1-28-19-17(20(31)26-22(28)32)29(8-9-34-14-6-4-3-5-7-14)21(25-19)27-24-12-13-10-15(23)18(30)16(11-13)33-2/h3-7,10-12,30H,8-9H2,1-2H3,(H,25,27)(H,26,31,32)/b24-12+
InChIKey QSPSHOHGGKUFOF-WYMPLXKRSA-N
Molecular Weight 529.351 g/mol
SMILES N(C1=NC=2N(C(NC(C2N1CCOC1=CC=CC=C1)=O)=O)C)\N=C\C=1C=C(C(=C(C1)Br)O)OC