N3T
Summary
Name: | 3'-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-[(4-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 | Cc1cc(N)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)cn1 |
SMILES | CACTVS | 3.341 | Cc1cc(N)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)cn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(cn1)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-])N |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(cn1)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-])N |
InChI | InChI | 1.03 | InChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21) |
InChIKey | InChI | 1.03 | NWZZJKMZTWGIFE-UHFFFAOYSA-N |