4V5
Summary
| Name: | 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose |
| Synonyms: | N-[3-(4-hydroxyphenyl)propanoyl]-alpha-D-glucosamine 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucose; 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-D-glucose; 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-glucose |
| Formula: | C15 H21 N O7 |
| Formal charge: | 0 |
| Formula weight: | 327.33 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.9.2 | N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-3-(4-hydroxyphenyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2cc(CCC(NC1C(C(C(OC1O)CO)O)O)=O)ccc2O |
| InChI | InChI | 1.03 | InChI=1S/C15H21NO7/c17-7-10-13(20)14(21)12(15(22)23-10)16-11(19)6-3-8-1-4-9(18)5-2-8/h1-2,4-5,10,12-15,17-18,20-22H,3,6-7H2,(H,16,19)/t10-,12-,13-,14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | WKSQEORRFJBWEH-GZENYHORSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O)[C@H](NC(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O)[CH](NC(=O)CCc2ccc(O)cc2)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCC(=O)NC2C(C(C(OC2O)CO)O)O)O |
