XTI
概要
| 表記: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine |
| 別名: | Aplithianine A |
| 組成式: | C13 H13 N7 S |
| 電荷: | 0 |
| 化学式量: | 299.354 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 | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine |
| OpenEye OEToolkits | 2.0.7 | 6-(3-methylimidazol-4-yl)-4-(9~{H}-purin-6-yl)-2,3-dihydro-1,4-thiazine |
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 | Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H13N7S/c1-19-8-14-4-9(19)10-5-20(2-3-21-10)13-11-12(16-6-15-11)17-7-18-13/h4-8H,2-3H2,1H3,(H,15,16,17,18) |
| InChIKey | InChI | 1.06 | IEDDDZFQZKDRBJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34 |
| SMILES | CACTVS | 3.385 | Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3 |
