D5Y
Summary
| Name: | methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate |
| Formula: | C8 H10 Br N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 292.087 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate |
| OpenEye OEToolkits | 2.0.6 | methyl (2~{S})-2-azanyl-3-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | SWCNOWRHWSFLMA-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H](N)CN1C=C(Br)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](N)CN1C=C(Br)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)[C@H](CN1C=C(C(=O)NC1=O)Br)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)C(CN1C=C(C(=O)NC1=O)Br)N |
