UGO
Summary
| Name: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol |
| Formula: | C22 H32 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 462.519 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-[(2-nitro-4-pyrimidin-2-yl-phenyl)amino]hexyl]piperidine-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=N(=O)c1cc(ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1 |
| InChI | InChI | 1.06 | InChI=1S/C22H32N5O6/c28-14-18-20(30)21(31)19(29)13-26(18)11-4-2-1-3-8-23-16-7-6-15(12-17(16)27(32)33)22-24-9-5-10-25-22/h5-7,9-10,12,18-21,23,28-32H,1-4,8,11,13-14H2/t18-,19+,20-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | WPRQGBYRQQLONQ-PLACYPQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([OH-])=O)c3ncccn3 |
| SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([OH-])=O)c3ncccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1)c2ccc(c(c2)[N+](=O)[OH-])NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1)c2ccc(c(c2)[N+](=O)[OH-])NCCCCCCN3CC(C(C(C3CO)O)O)O |
