WAV
Summary
| Name: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol |
| Formula: | C17 H30 N6 O8 |
| Formal charge: | 0 |
| Formula weight: | 446.456 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},3~{R},4~{S},5~{S})-5-[2-[2-[[4-(2-azanylhydrazinyl)-2-nitro-phenyl]amino]ethoxy]ethylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(CCOCCNc1ccc(cc1[N+]([O-])=O)NNN)C2C(C(O)C(C(CO)(C2)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H30N6O8/c18-22-21-10-1-2-11(13(7-10)23(29)30)19-3-5-31-6-4-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h1-2,7,12,14-16,19-22,24-28H,3-6,8-9,18H2/t12-,14-,15+,16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | DYANQIPKBSETSL-RKOFLFEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NNNc1ccc(NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | NNNc1ccc(NCCOCCN[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(c1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCNC2CC(C(C(C2O)O)O)(CO)O |
