For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
4-(7-Benzyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-ylmethyl)-benzonitrile
SpectraBase Compound ID FSahk9gl4U1
InChI InChI=1S/C21H17N5O2/c1-24-19-18(25(14-23-19)12-16-5-3-2-4-6-16)20(27)26(21(24)28)13-17-9-7-15(11-22)8-10-17/h2-10,14H,12-13H2,1H3
InChIKey JKAUWQXFADGYBZ-UHFFFAOYSA-N
Mol Weight 371.4 g/mol
Molecular Formula C21H17N5O2
Exact Mass 371.138225 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID EinnLBh7Jgx
Name 4-(7-Benzyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-ylmethyl)-benzonitrile
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 371.138224805 u
Formula C21H17N5O2
InChI InChI=1S/C21H17N5O2/c1-24-19-18(25(14-23-19)12-16-5-3-2-4-6-16)20(27)26(21(24)28)13-17-9-7-15(11-22)8-10-17/h2-10,14H,12-13H2,1H3
InChIKey JKAUWQXFADGYBZ-UHFFFAOYSA-N
Molecular Weight 371.400 g/mol
SMILES C12=C(C(=O)N(C(N2C)=O)CC2=CC=C(C#N)C=C2)N(CC2=CC=CC=C2)C=N1