HXZ
Summary
| Name: | 4'-ethylthymidine 5'-(tetrahydrogen triphosphate) |
| Formula: | C12 H21 N2 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 510.221 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4'-ethylthymidine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.7.0 | [[(2R,3S,5R)-2-ethyl-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)CC |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@]1(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | CC[C]1(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC1(C(CC(O1)N2C=C(C(=O)NC2=O)C)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H21N2O14P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)8(15)4-9(26-12)14-5-7(2)10(16)13-11(14)17/h5,8-9,15H,3-4,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | RICQFQMPHJAPNN-YGOYTEALSA-N |
