A1L84
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[3-[bis(oxidanyl)amino]phenyl]methoxy-methyl-amino]-6-(hydroxymethyl)-4-[5-[3,4,5-tris(fluoranyl)phenyl]-1,2-dihydro-1,2,3-triazol-3-yl]oxane-3,5-diol |
| Formula: | C22 H26 F3 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 529.466 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})-2-[[3-[bis(oxidanyl)amino]phenyl]methoxy-methyl-amino]-6-(hydroxymethyl)-4-[5-[3,4,5-tris(fluoranyl)phenyl]-1,2-dihydro-1,2,3-triazol-3-yl]oxane-3,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H26F3N5O7/c1-28(36-10-11-3-2-4-13(5-11)30(34)35)22-21(33)19(20(32)17(9-31)37-22)29-8-16(26-27-29)12-6-14(23)18(25)15(24)7-12/h2-8,17,19-22,26-27,31-35H,9-10H2,1H3/t17-,19+,20+,21-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | MDUJDVRCJFHQJN-WHCFWRGISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(OCc1cccc(c1)N(O)O)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)N3NNC(=C3)c4cc(F)c(F)c(F)c4 |
| SMILES | CACTVS | 3.385 | CN(OCc1cccc(c1)N(O)O)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)N3NNC(=C3)c4cc(F)c(F)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N2C=C(NN2)c3cc(c(c(c3)F)F)F)O)OCc4cccc(c4)N(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C1C(C(C(C(O1)CO)O)N2C=C(NN2)c3cc(c(c(c3)F)F)F)O)OCc4cccc(c4)N(O)O |
