TPE
Summary
| Name: | 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER) |
| Formula: | C18 H22 N2 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 520.321 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3'-O-acetyl-5'-O-[(R)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-2-[[hydroxy-(hydroxy-phenoxy-phosphoryl)oxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(Oc1ccccc1)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3OC(=O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)Oc2ccccc2)N3C=C(C)C(=O)NC3=O |
| SMILES | CACTVS | 3.341 | CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)Oc2ccccc2)N3C=C(C)C(=O)NC3=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)(O)Oc3ccccc3)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)Oc3ccccc3)OC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H22N2O12P2/c1-11-9-20(18(23)19-17(11)22)16-8-14(29-12(2)21)15(30-16)10-28-33(24,25)32-34(26,27)31-13-6-4-3-5-7-13/h3-7,9,14-16H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H,19,22,23)/t14-,15+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | FBXZTUIVKSOQAY-ARFHVFGLSA-N |
