P1J
Summary
| Name: | N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine |
| Formula: | C8 H9 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 227.174 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine |
| OpenEye OEToolkits | 2.0.7 | 3-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16) |
| InChIKey | InChI | 1.03 | HLVBXSGXJVQJGW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O |
