OEL
概要
| 表記: | (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid |
| 組成式: | C13 H20 F N4 O7 |
| 電荷: | 1 |
| 化学式量: | 363.319 Da |
| 分子種別: | L-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid |
| OpenEye OEToolkits | 1.7.6 | azanylidene-[(3R,4R,5S,6R)-2-[(2S)-2,3-bis(oxidanyl)propanoyl]-6-carboxy-5-fluoranyl-3-(2-methylpropanoylamino)oxan-4-y l]imino-azanium |
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 | FC1C(\N=[N+]=[N@H])C(NC(=O)C(C)C)C(OC1C(=O)O)C(=O)C(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C13H19FN4O7/c1-4(2)12(22)16-8-7(17-18-15)6(14)10(13(23)24)25-11(8)9(21)5(20)3-19/h4-8,10-11,15,19-20H,3H2,1-2H3,(H-,16,22,23,24)/p+1/t5-,6-,7-,8+,10-,11+/m0/s1 |
| InChIKey | InChI | 1.03 | UFSBEYSJWUBWLQ-JAYUSQFOSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)N[C@H]1[C@@H](O[C@@H]([C@@H](F)[C@@H]1N=[N+]=N)C(O)=O)C(=O)[C@@H](O)CO |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)N[CH]1[CH](O[CH]([CH](F)[CH]1N=[N+]=N)C(O)=O)C(=O)[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1C(=O)[C@H](CO)O)C(=O)O)F)N=[N+]=N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)NC1C(C(C(OC1C(=O)C(CO)O)C(=O)O)F)N=[N+]=N |
