9CP
Summary
| Name: | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide |
| Formula: | C8 H13 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 279.27 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | [[(3~{R},6~{S})-6-aminocarbonyl-1-methanoyl-4-methyl-3,6-dihydro-2~{H}-pyridin-3-yl]amino] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C=C(C)C(CN1C=O)NOS(O)(=O)=O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | XVMABMMPQCPJKI-BQBZGAKWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=O)C=O)C(N)=O |
| SMILES | CACTVS | 3.385 | CC1=C[CH](N(C[CH]1NO[S](O)(=O)=O)C=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N |
