A1JWS
Summary
| Name: | Oxythiamine |
| Synonyms: | 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one |
| Formula: | C12 H16 N3 O2 S |
| Formal charge: | 1 |
| Formula weight: | 266.339 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1~{H}-pyrimidin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1 |
| InChIKey | InChI | 1.06 | SRDGSXVLAVRBLU-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=NC=C(C[n+]2csc(CCO)c2C)C(=O)N1 |
| SMILES | CACTVS | 3.385 | CC1=NC=C(C[n+]2csc(CCO)c2C)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc[n+]1CC2=CN=C(NC2=O)C)CCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc[n+]1CC2=CN=C(NC2=O)C)CCO |
