2VY
概要
| 表記: | 4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde |
| 組成式: | C12 H13 N3 O S |
| 電荷: | 0 |
| 化学式量: | 247.316 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 | 4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde |
| OpenEye OEToolkits | 1.7.6 | 4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-thiophene-2-carbaldehyde |
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 | O=Cc1scc(c1C)Cc2c(nc(nc2)C)N |
| InChI | InChI | 1.03 | InChI=1S/C12H13N3OS/c1-7-10(6-17-11(7)5-16)3-9-4-14-8(2)15-12(9)13/h4-6H,3H2,1-2H3,(H2,13,14,15) |
| InChIKey | InChI | 1.03 | NWGVSSQLYKZANM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(Cc2csc(C=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(Cc2csc(C=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(csc1C=O)Cc2cnc(nc2N)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(csc1C=O)Cc2cnc(nc2N)C |
