JVS
概要
| 表記: | 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose |
| 別名: | 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulose 1-deoxy-1-fluoro-2-O-phosphono-D-gluco-hept-2-ulose; 1-deoxy-1-fluoro-2-O-phosphono-gluco-hept-2-ulose |
| 組成式: | C7 H14 F O9 P |
| 電荷: | 0 |
| 化学式量: | 292.153 Da |
| 分子種別: | D-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose |
| OpenEye OEToolkits | 2.0.6 | [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-(fluoranylmethyl)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] dihydrogen phosphate |
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 | C1(C(C(CF)(OC(C1O)CO)OP(O)(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H14FO9P/c8-2-7(17-18(13,14)15)6(12)5(11)4(10)3(1-9)16-7/h3-6,9-12H,1-2H2,(H2,13,14,15)/t3-,4-,5+,6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | QZQSCDCQGPJKOV-XUUWZHRGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@](CF)(O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[C](CF)(O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)(CF)OP(=O)(O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C1C(C(C(C(O1)(CF)OP(=O)(O)O)O)O)O)O |
