XMM
Summary
| Name: | 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside |
| Synonyms: | (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL (5-BROMO-4-CHLORO-3-INDOLYL)-Alpha-D-MANNOSE; 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannoside; 5-bromo-4-chloro-1H-indol-3-yl D-mannoside; 5-bromo-4-chloro-1H-indol-3-yl mannoside |
| Formula: | C14 H15 Br Cl N O6 |
| Formal charge: | 0 |
| Formula weight: | 408.629 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc3ccc2c(c(OC1OC(C(O)C(O)C1O)CO)cn2)c3Cl |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](Oc2c[nH]c3ccc(Br)c(Cl)c23)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(c2c1[nH]cc2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(c2c1[nH]cc2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br |
| InChI | InChI | 1.03 | InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1 |
| InChIKey | InChI | 1.03 | OPIFSICVWOWJMJ-HAAGFXOZSA-N |
