N1T
Summary
| Name: | 1'-DEAZO-THIAMIN DIPHOSPHATE |
| Formula: | C13 H19 N3 O7 P2 S |
| Formal charge: | 0 |
| Formula weight: | 423.318 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.5.0 | [2-[3-[(2-amino-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21) |
| InChIKey | InChI | 1.03 | JHNXLHRDUXBCJW-UHFFFAOYSA-N |
