F4A
Summary
| Name: | 4-[(9H-purin-6-yl)amino]benzamide |
| Formula: | C12 H10 N6 O |
| Formal charge: | 0 |
| Formula weight: | 254.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(9H-purin-6-yl)amino]benzamide |
| OpenEye OEToolkits | 2.0.6 | 4-(9~{H}-purin-6-ylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1ccc(cc1)Nc2ncnc3c2ncn3 |
| InChI | InChI | 1.03 | InChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18) |
| InChIKey | InChI | 1.03 | HNZGNBCVBQTPNR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1 |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2 |
