| SpectraBase Spectrum ID |
I9HWAzdBCAZ |
| Name |
7-[2-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-8-hexahydro-1H-azepin-1-yl-1,3-dimethyl-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 |
454.178709892 u |
| Formula |
C22H26N6O3S |
| InChI |
InChI=1S/C22H26N6O3S/c1-25-18-17(19(29)26(2)22(25)30)28(20(24-18)27-11-7-3-4-8-12-27)13-14-32-21-23-15-9-5-6-10-16(15)31-21/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3 |
| InChIKey |
VPYXFBKVULDVRU-UHFFFAOYSA-N |
| Molecular Weight |
454.549 g/mol |
| SMILES |
C12=C(C(=O)N(C(N2C)=O)C)N(CCSC2=NC=3C=CC=CC3O2)C(=N1)N1CCCCCC1 |
![7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-hexahydro-1H-azepin-1-yl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione](/api/spectrum/I9HWAzdBCAZ/structure.png?h=300&w=458 "7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-hexahydro-1H-azepin-1-yl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione")
