LD5
Summary
| Name: | 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide |
| Formula: | C13 H12 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 316.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19) |
| InChIKey | InChI | 1.03 | KGGMBTYAIOMGPI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)S(=O)(=O)N |
