NCV
概要
| 表記: | N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine |
| 別名: | 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione N-methyl-DHBT |
| 組成式: | C10 H16 N2 O4 |
| 電荷: | 0 |
| 化学式量: | 228.245 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.5.0 | 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethyl-pyrimidine-2,4-dione |
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 | 10.04 | O=C1C(=C(N(C(=O)N1)C)CC(CO)CO)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1C(=O)NC(=O)C(=C1CC(CO)CO)C |
| SMILES | CACTVS | 3.341 | CN1C(=O)NC(=O)C(=C1CC(CO)CO)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(N(C(=O)NC1=O)C)CC(CO)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(N(C(=O)NC1=O)C)CC(CO)CO |
| InChI | InChI | 1.03 | InChI=1S/C10H16N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h7,13-14H,3-5H2,1-2H3,(H,11,15,16) |
| InChIKey | InChI | 1.03 | FMPCUJIPAJPVKR-UHFFFAOYSA-N |
