UQH
Summary
| Name: | (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol |
| Formula: | C25 H36 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 456.578 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R},5~{S})-1-[6-[(3-cyclopropyl-5-pyridazin-3-yl-phenyl)amino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC1C(O)C(O)C(O)CN1CCCCCCNc1cc(cc(c1)C1CC1)c1cccnn1 |
| InChI | InChI | 1.06 | InChI=1S/C25H36N4O4/c30-16-22-24(32)25(33)23(31)15-29(22)11-4-2-1-3-9-26-20-13-18(17-7-8-17)12-19(14-20)21-6-5-10-27-28-21/h5-6,10,12-14,17,22-26,30-33H,1-4,7-9,11,15-16H2/t22-,23+,24-,25-/m1/s1 |
| InChIKey | InChI | 1.06 | LSJOTQOBANSWBZ-ZFFYZDHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4 |
| SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3CC(C(C(C3CO)O)O)O)C4CC4 |
