EJT
Summary
| Name: | 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE |
| Formula: | C27 H41 N5 O14 |
| Formal charge: | 0 |
| Formula weight: | 659.64 Da |
| Component type: | SACCHARIDE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-(azidomethyl)-N,N'-bis[3-(alpha-D-mannopyranosyloxy)propyl]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.5.0 | 5-(azidomethyl)-N,N'-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCOC1OC(CO)C(O)C(O)C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC3OC(C(O)C(O)C3O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(cc(cc1C(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN=[N+]=[N-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(cc(cc1C(=O)NCCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(C(O3)CO)O)O)O)CN=[N+]=[N-] |
| InChI | InChI | 1.03 | InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | GKRIMQPDERYOML-LHMXEDMUSA-N |
