GBH
Summary
| Name: | 2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid |
| Synonyms: | 2-{4-[2-(beta-D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid 2-{4-[2-(D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid; 2-{4-[2-(glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid |
| Formula: | C14 H28 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 400.445 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.2 | 2-[4-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]piperazin-1-yl]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C14H28N2O9S/c17-9-10-11(18)12(19)13(20)14(25-10)24-7-5-15-1-3-16(4-2-15)6-8-26(21,22)23/h10-14,17-20H,1-9H2,(H,21,22,23)/t10-,11-,12+,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | RRNQQJMHWBFGHX-RKQHYHRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](OCCN2CCN(CC2)CC[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](OCCN2CCN(CC2)CC[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1CN(CCN1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1CN(CCN1CCOC2C(C(C(C(O2)CO)O)O)O)CCS(=O)(=O)O |
