KBN
概要
| 表記: | 2-(trifluoromethyl)-9~{H}-purine-6-thiol |
| 組成式: | C6 H3 F3 N4 S |
| 電荷: | 0 |
| 化学式量: | 220.175 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 2-(trifluoromethyl)-9~{H}-purine-6-thiol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C6H3F3N4S/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14) |
| InChIKey | InChI | 1.03 | NVRHELPZQYUXMX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1nc(S)c2nc[nH]c2n1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1nc(S)c2nc[nH]c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S |
