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N(6),N(6)-Dibenzoyl-9-(2-bromo-2-propen-1-yl)adenine

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N(6),N(6)-Dibenzoyl-9-(2-bromo-2-propen-1-yl)adenine
SpectraBase Compound ID 3C9rads02VA
InChI InChI=1S/C22H16BrN5O2/c1-15(23)12-27-14-26-18-19(27)24-13-25-20(18)28(21(29)16-8-4-2-5-9-16)22(30)17-10-6-3-7-11-17/h2-11,13-14H,1,12H2
InChIKey LAUYWIVKDMWBOQ-UHFFFAOYSA-N
Mol Weight 462.31 g/mol
Molecular Formula C22H16BrN5O2
Exact Mass 461.048738 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JCjdGywWyOH
Name N(6),N(6)-Dibenzoyl-9-(2-bromo-2-propen-1-yl)adenine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 461.048737773 u
Formula C22H16BrN5O2
InChI InChI=1S/C22H16BrN5O2/c1-15(23)12-27-14-26-18-19(27)24-13-25-20(18)28(21(29)16-8-4-2-5-9-16)22(30)17-10-6-3-7-11-17/h2-11,13-14H,1,12H2
InChIKey LAUYWIVKDMWBOQ-UHFFFAOYSA-N
Molecular Weight 462.307 g/mol
SMILES C=1(N(C(=O)C=2C=CC=CC2)C(=O)C=2C=CC=CC2)C2=C(N(CC(=C)Br)C=N2)N=CN1