12E
概要
| 表記: | N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine |
| 別名: | 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucosylamine; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-D-glucosylamine; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-glucosylamine |
| 組成式: | C13 H18 N4 O5 S |
| 電荷: | 0 |
| 化学式量: | 342.371 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 | N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.0 | 1-[(E)-pyridin-4-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea |
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 | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccncc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](NC(=S)NN=Cc2ccncc2)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cnccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-1-3-14-4-2-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | KHZWKRXKMLEULJ-XYUJZHSNSA-N |
