F2U
概要
| 表記: | 2'-deoxy-5-ethynyl-2',2'-difluorouridine |
| 別名: | 2'-deoxy-2',2'-difluoro-5-ethynyluridine |
| 組成式: | C11 H10 F2 N2 O5 |
| 電荷: | 0 |
| 化学式量: | 288.204 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2'-deoxy-5-ethynyl-2',2'-difluorouridine |
| OpenEye OEToolkits | 1.7.6 | 1-[(2R,4R,5R)-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-ethynyl-pyrimidine-2,4-dione |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2(F)F)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H10F2N2O5/c1-2-5-3-15(10(19)14-8(5)18)9-11(12,13)7(17)6(4-16)20-9/h1,3,6-7,9,16-17H,4H2,(H,14,18,19)/t6-,7-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | JFVJRPYRLUHQTG-ZXFLCMHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CC1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F |
