WA7
Summary
| Name: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol |
| Formula: | C17 H26 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 426.424 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,4S,5S)-5-({4-[(4-azido-2-nitrophenyl)amino]butyl}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-[4-[(4-azido-2-nitro-phenyl)amino]butylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N-])C2C(C(C(C(C2)(CO)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H26N6O7/c18-22-21-10-3-4-11(13(7-10)23(29)30)19-5-1-2-6-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h3-4,7,12,14-16,19-20,24-28H,1-2,5-6,8-9H2/t12-,14-,15+,16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | XGHNPDUMSGEFTQ-RKOFLFEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(O)C[C@H](NCCCCNc2ccc(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](NCCCCNc2ccc(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-])NCCCCN[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-])NCCCCNC2CC(C(C(C2O)O)O)(CO)O |
