GPW
Summary
| Name: | 1-(beta-D-glucopyranosyl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione |
| Synonyms: | 1-(beta-D-glucosyl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione 1-(D-glucosyl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione; 1-(glucosyl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione |
| Formula: | C11 H13 F3 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 342.225 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(beta-D-glucopyranosyl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.2 | 1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C1=CN(C(=O)NC1=O)C2OC(C(O)C(O)C2O)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H13F3N2O7/c12-11(13,14)3-1-16(10(22)15-8(3)21)9-7(20)6(19)5(18)4(2-17)23-9/h1,4-7,9,17-20H,2H2,(H,15,21,22)/t4-,5-,6+,7-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | NADUQTKHANBUDE-XSEHCYKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(C(=O)NC2=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)O)O)C(F)(F)F |
