A1H1Y
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclopentyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| Formula: | C27 H27 Cl2 F3 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 631.428 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}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclopentyl]-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/C27H27Cl2F3N4O6/c1-41-25-23(35-10-18(33-34-35)12-5-16(30)22(32)17(31)6-12)24(39)21(11-37)42-26(25)27(40)36(19-3-2-4-20(19)38)15-8-13(28)7-14(29)9-15/h5-10,19-21,23-26,37-39H,2-4,11H2,1H3/t19-,20-,21+,23-,24-,25+,26+/m0/s1 |
| InChIKey | InChI | 1.06 | BITRQRCAMVUADK-VLPMDROOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([C@H]4CCC[C@@H]4O)c5cc(Cl)cc(Cl)c5 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CCC[CH]4O)c5cc(Cl)cc(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@H]3CCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C3CCCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F |
