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1,3,7-tribenzyl-6-(2-phenylethynyl)-6H-purin-2-one

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1,3,7-tribenzyl-6-(2-phenylethynyl)-6H-purin-2-one
SpectraBase Compound ID KFhVUuqtxA9
InChI InChI=1S/C34H28N4O/c39-34-37(24-29-17-9-3-10-18-29)31(22-21-27-13-5-1-6-14-27)32-33(38(34)25-30-19-11-4-12-20-30)35-26-36(32)23-28-15-7-2-8-16-28/h1-20,26,31H,23-25H2
InChIKey HHSDNWPXRQICOU-UHFFFAOYSA-N
Mol Weight 508.6 g/mol
Molecular Formula C34H28N4O
Exact Mass 508.226312 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E2m8yxfJh8s
Name 1,3,7-Tribenzyl-6-(2-phenylethynyl)-6H-purin-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 508.226311537 u
Formula C34H28N4O
InChI InChI=1S/C34H28N4O/c39-34-37(24-29-17-9-3-10-18-29)31(22-21-27-13-5-1-6-14-27)32-33(38(34)25-30-19-11-4-12-20-30)35-26-36(32)23-28-15-7-2-8-16-28/h1-20,26,31H,23-25H2
InChIKey HHSDNWPXRQICOU-UHFFFAOYSA-N
Molecular Weight 508.625 g/mol
SMILES C1=2N(C(=O)N(C(C2N(CC=2C=CC=CC2)C=N1)C#CC=1C=CC=CC1)CC1=CC=CC=C1)CC=1C=CC=CC1