C8Y
Summary
| Name: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile |
| Synonyms: | open form - WCK 4234 |
| Formula: | C7 H11 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 249.244 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | [[(3~{R},6~{S})-6-cyano-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1 |
| InChI | InChI | 1.03 | InChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | QMRJJHLCVKRXGQ-RQJHMYQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)ON[C@@H]1CC[C@@H](C#N)N(C1)C=O |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)ON[CH]1CC[CH](C#N)N(C1)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N |
