BFN
概要
| 表記: | 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid |
| 別名: | 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid; 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid; 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-manno-non-2-ulosonic acid |
| 組成式: | C18 H23 F N2 O9 |
| 電荷: | 0 |
| 化学式量: | 430.382 Da |
| 分子種別: | D-saccharide, beta linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-bis(oxidanyl)propyl]-3-fluoranyl-2,4-bis(oxidanyl)oxane-2-carbo xylic acid |
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=C(c1ccccc1)NCC(O)C(O)C2OC(O)(C(=O)O)C(F)C(O)C2NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | MROQLLHLBMWCPR-LQUZZVICSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]1[CH](O)[CH](F)[C](O)(O[CH]1[CH](O)[CH](O)CNC(=O)c2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccc2)O)O)(C(=O)O)O)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1C(C(C(OC1C(C(CNC(=O)c2ccccc2)O)O)(C(=O)O)O)F)O |
