W9P
Summary
| Name: | (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol |
| Formula: | C20 H31 N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 481.503 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-tetrazol-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-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCCNc2ccc(cc2[N+](=O)[O-])n3cnnn3 |
| InChI | InChI | 1.03 | InChI=1S/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/t15-,17-,18+,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | AEVYKERIFGNKMO-UVBQOVKKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1n2cnnn2)[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(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O |
