| SpectraBase Spectrum ID |
HBCIR1de3iq |
| Name |
8-[4-(3-Chlorophenyl)-1-piperazinyl]-1,3-dimethyl-7-[2-(2-pyrimidinylsulfanyl)ethyl]-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 |
512.150970949 u |
| Formula |
C23H25ClN8O2S |
| InChI |
InChI=1S/C23H25ClN8O2S/c1-28-19-18(20(33)29(2)23(28)34)32(13-14-35-21-25-7-4-8-26-21)22(27-19)31-11-9-30(10-12-31)17-6-3-5-16(24)15-17/h3-8,15H,9-14H2,1-2H3 |
| InChIKey |
SZEKSGNHWXUZIG-UHFFFAOYSA-N |
| Molecular Weight |
513.020 g/mol |
| SMILES |
C12=C(C(=O)N(C(N2C)=O)C)N(CCSC2=NC=CC=N2)C(=N1)N1CCN(CC1)C1=CC(Cl)=CC=C1 |
![8-[4-(3-chlorophenyl)-1-piperazinyl]-1,3-dimethyl-7-[2-(2-pyrimidinylsulfanyl)ethyl]-3,7-dihydro-1H-purine-2,6-dione](/api/spectrum/HBCIR1de3iq/structure.png?h=300&w=458 "8-[4-(3-chlorophenyl)-1-piperazinyl]-1,3-dimethyl-7-[2-(2-pyrimidinylsulfanyl)ethyl]-3,7-dihydro-1H-purine-2,6-dione")
