D1F
Summary
Name: | 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione |
Formula: | C17 H24 N2 O7 |
Formal charge: | 0 |
Formula weight: | 368.382 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione |
OpenEye OEToolkits | 1.7.6 | 5-hept-1-ynyl-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#CCCCCC)C2OC(C(O)C(O)C2O)CO |
InChI | InChI | 1.03 | InChI=1S/C17H24N2O7/c1-2-3-4-5-6-7-10-8-19(17(25)18-15(10)24)16-14(23)13(22)12(21)11(9-20)26-16/h8,11-14,16,20-23H,2-5,9H2,1H3,(H,18,24,25)/t11-,12-,13+,14-,16-/m1/s1 |
InChIKey | InChI | 1.03 | ZIAKFTYLGUACKB-XYFZXANASA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O |
SMILES | CACTVS | 3.370 | CCCCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCC#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 | CCCCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O |