JDM
Summary
| Name: | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| Formula: | C14 H14 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 290.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-[2-(hydroxymethyl)phenyl]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)CCc2ccccc2CO |
| InChI | InChI | 1.03 | InChI=1S/C14H14N2O5/c17-7-9-4-2-1-3-8(9)5-6-10-11(13(19)20)15-14(21)16-12(10)18/h1-4,17H,5-7H2,(H,19,20)(H2,15,16,18,21) |
| InChIKey | InChI | 1.03 | MDVINTUDORARNK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OCc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O |
| SMILES | CACTVS | 3.370 | OCc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)CO |
