TPW
Summary
| Name: | 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE |
| Synonyms: | 3-DEAZA-THDP |
| Formula: | C13 H19 N3 O7 P2 S |
| Formal charge: | 0 |
| Formula weight: | 423.318 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(nc2)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(Cc2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(Cc2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(csc1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C |
| InChI | InChI | 1.03 | InChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19) |
| InChIKey | InChI | 1.03 | IOGGWTLVIZLGGZ-UHFFFAOYSA-N |
