U54
Summary
| Name: | (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
| Formula: | C21 H41 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 427.581 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},3~{R},4~{R},5~{R})-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H41N5O4/c22-10-6-5-9-16-14-26(25-24-16)12-8-4-2-1-3-7-11-23-18-13-19(28)21(30)20(29)17(18)15-27/h14,17-21,23,27-30H,1-13,15,22H2/t17-,18+,19-,20+,21+/m0/s1 |
| InChIKey | InChI | 1.06 | IZNFXKUUDPEZNL-QGLKVJOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1 |
| SMILES | CACTVS | 3.385 | NCCCCc1cn(CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CCCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(nnn1CCCCCCCCNC2CC(C(C(C2CO)O)O)O)CCCCN |
