US3
Summary
| Name: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one |
| Synonyms: | 2-Se-Thymidine-5'-phosphate |
| Formula: | C10 H15 N2 O7 P Se |
| Formal charge: | 0 |
| Formula weight: | 385.169 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one |
| OpenEye OEToolkits | 1.6.1 | [(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-selanyl-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(O)OCC2OC(N1C(=NC(=O)C(=C1)C)[SeH])CC2O |
| SMILES_CANONICAL | CACTVS | 3.352 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=NC1=O)[SeH] |
| SMILES | CACTVS | 3.352 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=NC1=O)[SeH] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=NC1=O)[SeH])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=NC1=O)[SeH])C2CC(C(O2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H15N2O7PSe/c1-5-3-12(10(21)11-9(5)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,11,14,21)(H2,15,16,17)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | NJOAZAGHIQNDNL-XLPZGREQSA-N |
