OTN
Summary
| Name: | 2-nitrophenyl 1-thio-beta-D-galactopyranoside |
| Synonyms: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-oxane-3,4,5-triol 2-nitrophenyl 1-thio-beta-D-galactoside; 2-nitrophenyl 1-thio-D-galactoside; 2-nitrophenyl 1-thio-galactoside |
| Formula: | C12 H15 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 317.315 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-nitrophenyl 1-thio-beta-D-galactopyranoside |
| OpenEye OEToolkits | 1.9.2 | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c2c(SC1OC(C(O)C(O)C1O)CO)cccc2 |
| InChI | InChI | 1.03 | InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | SZAOZNVCHHBUDZ-RUXWNWLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](Sc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Sc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)[N+](=O)[O-])S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O |
