W9Y
Summary
| Name: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol |
| Formula: | C21 H32 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 480.515 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-nitro-4-(1,2,3-triazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(CCCCCCNc2ccc(n1ccnn1)cc2[N+]([O-])=O)C3C(O)C(C(C(C3)(CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | XQDBSGWKEMRNGZ-RQUKQETFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3ccnn3)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1n2ccnn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1n2ccnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O |
