A1ESM
Summary
| Name: | 2-[4-[2-[[1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]amino]-2-oxidanylidene-ethyl]phenyl]ethanoic acid |
| Formula: | C19 H22 N3 O12 P |
| Formal charge: | 0 |
| Formula weight: | 515.365 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[2-[[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]amino]-2-oxidanylidene-ethyl]phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H22N3O12P/c23-13(5-9-1-3-10(4-2-9)6-14(24)25)20-11-7-22(19(29)21-17(11)28)18-16(27)15(26)12(34-18)8-33-35(30,31)32/h1-4,7,12,15-16,18,26-27H,5-6,8H2,(H,20,23)(H,24,25)(H,21,28,29)(H2,30,31,32)/t12-,15-,16-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | ITRLCXLCPJFIHZ-HALQFCHDSA-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(NC(=O)Cc3ccc(CC(O)=O)cc3)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(NC(=O)Cc3ccc(CC(O)=O)cc3)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)NC2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)NC2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)O)O)O)CC(=O)O |
