A1IB3
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-cyclopropyl-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| Formula: | C20 H23 F3 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 472.415 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-cyclopropyl-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H23F3N4O6/c21-11-5-9(6-12(22)15(11)23)13-7-27(25-24-13)16-17(30)14(8-29)33-19(18(16)31)20(32)26(3-4-28)10-1-2-10/h5-7,10,14,16-19,28-31H,1-4,8H2/t14-,16+,17+,18-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | XFYVGVWUFSLCMZ-QFACEVIFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCN(C1CC1)C(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4 |
| SMILES | CACTVS | 3.385 | OCCN(C1CC1)C(=O)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)C(=O)N(CCO)C4CC4)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)C(=O)N(CCO)C4CC4)CO)O |
