VIB
Summary
| Name: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM |
| Synonyms: | THIAMIN VITAMIN B1 |
| Formula: | C12 H17 N4 O S |
| Formal charge: | 1 |
| Formula weight: | 265.355 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO |
| InChI | InChI | 1.03 | InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 |
| InChIKey | InChI | 1.03 | JZRWCGZRTZMZEH-UHFFFAOYSA-N |
