PSG
Summary
| Name: | 4-nitrophenyl 1-thio-beta-D-glucopyranoside |
| Synonyms: | PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE 4-nitrophenyl 1-thio-beta-D-glucoside; 4-nitrophenyl 1-thio-D-glucoside; 4-nitrophenyl 1-thio-glucoside |
| Formula: | C12 H15 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 317.315 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-nitrophenyl 1-thio-beta-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyl-oxane-3,4,5-triol |
| PDB-CARE | 1.0 | para-nitrophenyl-1-thio-b-D-glucopyranoside |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)c2ccc(SC1OC(C(O)C(O)C1O)CO)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](Sc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1[N+](=O)[O-])SC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | IXFOBQXJWRLXMD-ZIQFBCGOSA-N |
