5RY
Summary
| Name: | 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile |
| Formula: | C13 H9 F N6 O S |
| Formal charge: | 0 |
| Formula weight: | 316.314 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21) |
| InChIKey | InChI | 1.03 | GEUVDHJEINQZML-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N |
