A1ESK
Summary
| Name: | 3-[3-[1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]phenyl]propanoic acid |
| Formula: | C18 H21 N2 O11 P |
| Formal charge: | 0 |
| Formula weight: | 472.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[3-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H21N2O11P/c21-13(22)5-4-9-2-1-3-10(6-9)11-7-20(18(26)19-16(11)25)17-15(24)14(23)12(31-17)8-30-32(27,28)29/h1-3,6-7,12,14-15,17,23-24H,4-5,8H2,(H,21,22)(H,19,25,26)(H2,27,28,29)/t12-,14-,15-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | BJHRZYBEGKJHFD-DNNBLBMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3cccc(CCC(O)=O)c3 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3cccc(CCC(O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)O)O)O)CCC(=O)O |
