TAE
Summary
| Name: | N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE |
| Formula: | C9 H14 N2 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 340.164 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | [(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-phosphonooxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CC1=CN(C/C=C/C[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O |
| SMILES | CACTVS | 3.352 | CC1=CN(CC=CC[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC1=CN(C(=O)NC1=O)C\C=C\C[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1=CN(C(=O)NC1=O)CC=CCP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H14N2O8P2/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-20(14,15)19-21(16,17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,10,12,13)(H2,16,17,18)/b3-2+ |
| InChIKey | InChI | 1.03 | XCVLZXXLVNRCHX-NSCUHMNNSA-N |
