TTE
Summary
| Name: | PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER |
| Formula: | C11 H19 N2 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 480.195 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]thymidine |
| OpenEye OEToolkits | 1.5.0 | [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-29(22,23)26-28(20,21)5-27(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | HEDAITKJNKXWIZ-DJLDLDEBSA-N |
