F4J
Summary
| Name: | 5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one |
| Formula: | C13 H8 N6 O |
| Formal charge: | 0 |
| Formula weight: | 264.242 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one |
| OpenEye OEToolkits | 2.0.6 | 5-(7~{H}-purin-6-ylamino)isoindol-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c2c(C=N1)cc(cc2)Nc3c4ncnc4ncn3 |
| InChI | InChI | 1.03 | InChI=1S/C13H8N6O/c20-13-9-2-1-8(3-7(9)4-14-13)19-12-10-11(16-5-15-10)17-6-18-12/h1-6H,(H2,15,16,17,18,19) |
| InChIKey | InChI | 1.03 | PQHXLRLXDDKGGR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N=Cc2cc(Nc3ncnc4nc[nH]c34)ccc12 |
| SMILES | CACTVS | 3.385 | O=C1N=Cc2cc(Nc3ncnc4nc[nH]c34)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1Nc3c4c(nc[nH]4)ncn3)C=NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1Nc3c4c(nc[nH]4)ncn3)C=NC2=O |
