5RV
Summary
| Name: | 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile |
| Formula: | C13 H10 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 298.323 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20) |
| InChIKey | InChI | 1.03 | UBLPQTIVHIXXSM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N |
