W7P
Summary
| Name: | 5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| Formula: | C14 H12 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 304.255 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(4-carboxyphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22) |
| InChIKey | InChI | 1.03 | PNLOMGJPSAQPET-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1 |
| SMILES | CACTVS | 3.370 | OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(=O)O |
