51Q
Summary
| Name: | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid |
| Synonyms: | TyC5-03 |
| Formula: | C6 H7 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 217.202 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[(3-oxidanyl-5-oxidanylidene-4H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)C(SC=1C(=O)NC(O)=NN=1)C |
| InChI | InChI | 1.03 | InChI=1S/C6H7N3O4S/c1-2(5(11)12)14-4-3(10)7-6(13)9-8-4/h2H,1H3,(H,11,12)(H2,7,9,10,13)/t2-/m0/s1 |
| InChIKey | InChI | 1.03 | RHHZZMNGKMZLIA-REOHCLBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](SC1=NN=C(O)NC1=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](SC1=NN=C(O)NC1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)O)SC1=NN=C(NC1=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)O)SC1=NN=C(NC1=O)O |
