D2X
Summary
| Name: | 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| Formula: | C12 H18 N3 O8 P2 S |
| Formal charge: | 1 |
| Formula weight: | 426.299 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[(4-hydroxy-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(O)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCO[P@@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1 |
| InChIKey | InChI | 1.03 | FBFAORFKQFQJGN-UHFFFAOYSA-O |
