0YN
概要
| 表記: | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol |
| 組成式: | C13 H17 N3 O S |
| 電荷: | 0 |
| 化学式量: | 263.359 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 | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol |
| OpenEye OEToolkits | 1.7.6 | 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-thiophen-2-yl]ethanol |
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 | n1c(c(cnc1C)Cc2c(c(sc2)CCO)C)N |
| InChI | InChI | 1.03 | InChI=1S/C13H17N3OS/c1-8-11(7-18-12(8)3-4-17)5-10-6-15-9(2)16-13(10)14/h6-7,17H,3-5H2,1-2H3,(H2,14,15,16) |
| InChIKey | InChI | 1.03 | HLBXMICRXICHJQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(Cc2csc(CCO)c2C)c(N)n1 |
| SMILES | CACTVS | 3.370 | Cc1ncc(Cc2csc(CCO)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(csc1CCO)Cc2cnc(nc2N)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(csc1CCO)Cc2cnc(nc2N)C |
