5RZ
Summary
| Name: | 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one |
| Formula: | C13 H10 Br N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 380.22 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H10BrN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21) |
| InChIKey | InChI | 1.03 | NIDWVLLSHNTXJV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Br |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Br |
