RMY
Summary
| Name: | ethyl 3-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-1-thio-beta-D-galactopyranoside |
| Synonyms: | alpha-2,3-sialyl (1-thioethyl)galactose |
| Formula: | C19 H33 N O13 S |
| Formal charge: | 0 |
| Formula weight: | 515.529 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl 3-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-1-thio-beta-D-galactopyranoside |
| OpenEye OEToolkits | 1.7.0 | (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2(OC1C(O)C(SCC)OC(CO)C1O)OC(C(NC(=O)C)C(O)C2)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.370 | CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O |
| SMILES | CACTVS | 3.370 | CCS[CH]1O[CH](CO)[CH](O)[CH](O[C]2(C[CH](O)[CH](NC(C)=O)[CH](O2)[CH](O)[CH](O)CO)C(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCSC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H33NO13S/c1-3-34-17-14(28)16(13(27)10(6-22)31-17)33-19(18(29)30)4-8(24)11(20-7(2)23)15(32-19)12(26)9(25)5-21/h8-17,21-22,24-28H,3-6H2,1-2H3,(H,20,23)(H,29,30)/t8-,9+,10+,11+,12+,13-,14+,15+,16-,17-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | XJSZEPMRURTGAF-DGRRIGLBSA-N |
