ATY
Summary
| Name: | 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE |
| Formula: | C12 H18 N2 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 444.225 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3'-O-acetylthymidine 5'-(trihydrogen diphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-2-[(hydroxy-phosphonooxy-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)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2OC(=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)=O)N2C=C(C)C(=O)NC2=O |
| SMILES | CACTVS | 3.341 | CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C)C(=O)NC2=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)OP(=O)(O)O)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)OC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | UWSIAAWKEICIJY-IVZWLZJFSA-N |
