5XS
Summary
| Name: | methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate |
| Formula: | C14 H11 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 297.269 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H11N5O3/c1-22-14(21)9-4-2-3-8(5-9)13(20)19-12-10-11(16-6-15-10)17-7-18-12/h2-7H,1H3,(H2,15,16,17,18,19,20) |
| InChIKey | InChI | 1.03 | NEJKFBOKJSVKCS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c23 |
| SMILES | CACTVS | 3.385 | COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COC(=O)c1cccc(c1)C(=O)Nc2c3c(nc[nH]3)ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.4 | COC(=O)c1cccc(c1)C(=O)Nc2c3c(nc[nH]3)ncn2 |
