IPQ
概要
| 表記: | N7-(3,4-difluorobenzyl) guanine |
| 別名: | 2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9H-purin-7-ium-6-ol |
| 組成式: | C12 H10 F2 N5 O |
| 電荷: | 1 |
| 化学式量: | 278.238 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-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9~{H}-purin-7-ium-6-ol |
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 | 1.06 | InChI=1S/C12H9F2N5O/c13-7-2-1-6(3-8(7)14)4-19-5-16-10-9(19)11(20)18-12(15)17-10/h1-3,5H,4H2,(H3,15,17,18,20)/p+1 |
| InChIKey | InChI | 1.06 | NBTRICCNNMIXFE-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1 |
| SMILES | CACTVS | 3.385 | Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C[n+]2c[nH]c3c2c(nc(n3)N)O)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C[n+]2c[nH]c3c2c(nc(n3)N)O)F)F |
