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

*Links on SpectraBase are not permalinks.

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-phenyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione

View entire compound with spectra: 2 NMR

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-phenyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID 4OlNoC1BaP9
InChI InChI=1S/C26H27N7O2S2/c1-29-22-21(23(34)30(2)26(29)35)33(16-17-36-25-27-19-10-6-7-11-20(19)37-25)24(28-22)32-14-12-31(13-15-32)18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3
InChIKey JCKAYWLKLXQQAW-UHFFFAOYSA-N
Mol Weight 533.67 g/mol
Molecular Formula C26H27N7O2S2
Exact Mass 533.166765 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

Subscribe to view the full spectrum.

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

SpectraBase Spectrum ID 4qCxKniy0kh
Name 7-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-phenyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 533.166765483 u
Formula C26H27N7O2S2
InChI InChI=1S/C26H27N7O2S2/c1-29-22-21(23(34)30(2)26(29)35)33(16-17-36-25-27-19-10-6-7-11-20(19)37-25)24(28-22)32-14-12-31(13-15-32)18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3
InChIKey JCKAYWLKLXQQAW-UHFFFAOYSA-N
Molecular Weight 533.669 g/mol
SMILES C12=C(C(=O)N(C(N2C)=O)C)N(CCSC2=NC=3C=CC=CC3S2)C(=N1)N1CCN(CC1)C1=CC=CC=C1