D1M
Summary
| Name: | 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione |
| Synonyms: | 5-ethynyl-1-(beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione 5-ethynyl-1-(D-glucosyl)pyrimidine-2,4(1H,3H)-dione; 5-ethynyl-1-(glucosyl)pyrimidine-2,4(1H,3H)-dione |
| Formula: | C12 H14 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 298.249 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | 5-ethynyl-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C(O)C2O)CO |
| InChI | InChI | 1.03 | InChI=1S/C12H14N2O7/c1-2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)7(16)6(4-15)21-11/h1,3,6-9,11,15-18H,4H2,(H,13,19,20)/t6-,7-,8+,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | DSYJZEAWLKMMLW-ZBGLXGBJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(C#C)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O |
