WXJ
Summary
| Name: | 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile |
| Formula: | C14 H12 N6 O |
| Formal charge: | 0 |
| Formula weight: | 280.285 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile |
| OpenEye OEToolkits | 2.0.7 | 4-[2-(6-azanylpurin-3-yl)ethoxy]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3c(OCCN1C=2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N |
| InChI | InChI | 1.03 | InChI=1S/C14H12N6O/c15-7-10-1-3-11(4-2-10)21-6-5-20-9-19-13(16)12-14(20)18-8-17-12/h1-4,8-9H,5-6,16H2 |
| InChIKey | InChI | 1.03 | CBAGAAVPVKUMPM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13 |
| SMILES | CACTVS | 3.385 | Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C#N)OCCn2cnc(c-3ncnc23)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C#N)OCCn2cnc(c-3ncnc23)N |
