4IW
概要
| 表記: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) |
| 組成式: | C12 H22 O10 Se2 |
| 電荷: | 0 |
| 化学式量: | 484.217 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 | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]diselanyl]oxane-3,4,5-triol |
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 | OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1 |
| InChIKey | InChI | 1.03 | YPCORAJAZUQWFF-ZFDCCPEWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H]([Se][Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([Se][Se][CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)[Se][Se][C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)[Se][Se]C2C(C(C(C(O2)CO)O)O)O)O)O)O)O |
