3S5
Summary
| Name: | Taurocyamine |
| Synonyms: | 2-carbamimidamidoethanesulfonic acid |
| Formula: | C3 H9 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 167.187 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-carbamimidamidoethanesulfonic acid |
| OpenEye OEToolkits | 1.9.2 | 2-carbamimidamidoethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCNC(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) |
| InChIKey | InChI | 1.03 | JKLRIMRKZBSSED-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCC[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | NC(=N)NCC[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/N)\NCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C(CS(=O)(=O)O)NC(=N)N |
