UF6
Summary
| Name: | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol |
| Formula: | C23 H32 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 460.523 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-1-[6-[(3-nitro-5-pyridin-4-yl-phenyl)amino]hexyl]piperidine-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cc(cc(c1)NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ccncc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)10-4-2-1-3-7-25-18-11-17(12-19(13-18)27(32)33)16-5-8-24-9-6-16/h5-6,8-9,11-13,20-23,25,28-31H,1-4,7,10,14-15H2/t20-,21+,22-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | MVGXUAWNTZOMGP-BJESRGMDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3 |
| SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3C[C@H]([C@@H]([C@H]([C@@H]3CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O |
