O1R
概要
| 表記: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile |
| 組成式: | C12 H6 Cl N5 |
| 電荷: | 0 |
| 化学式量: | 255.663 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 | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 6-chloranyl-2-pyrrolo[3,2-d]pyrimidin-5-yl-pyridine-3-carbonitrile |
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 | N#Cc1ccc(Cl)nc1n1ccc2ncncc21 |
| InChI | InChI | 1.03 | InChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H |
| InChIKey | InChI | 1.03 | AFZXKZNWMHCMPD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(C#N)c(n1)n2ccc3ncncc23 |
| SMILES | CACTVS | 3.385 | Clc1ccc(C#N)c(n1)n2ccc3ncncc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(nc(c1C#N)n2ccc3c2cncn3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(nc(c1C#N)n2ccc3c2cncn3)Cl |
