X8Y
Summary
| Name: | (1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| Formula: | C19 H30 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 454.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},3~{R},4~{S},5~{S})-5-[6-[(4-azido-2-nitro-phenyl)amino]hexylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-] |
| InChI | InChI | 1.03 | InChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | LQGVNQLERZVIBK-UJCHZGTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCNC2CC(C(C(C2O)O)O)(CO)O |
