BW0
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
| Formula: | C20 H27 N3 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 579.388 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H27N3O13P2/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30)/b21-15+/t14-,16-,17-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | DUDOUSZQLIRFAY-WOXOIZPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccc(CO\N=C\2C=CN([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N\2C)cc1 |
| SMILES | CACTVS | 3.385 | COC(=O)c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1/C(=N/OCc2ccc(cc2)C(=O)OC)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=NOCc2ccc(cc2)C(=O)OC)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O |
