W7L
概要
| 表記: | 5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 組成式: | C18 H16 N2 O5 |
| 電荷: | 0 |
| 化学式量: | 340.33 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 | 5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid |
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=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc2ccc3 |
| InChI | InChI | 1.03 | InChI=1S/C18H16N2O5/c1-25-12-6-8-13-10(3-2-4-11(13)9-12)5-7-14-15(17(22)23)19-18(24)20-16(14)21/h2-4,6,8-9H,5,7H2,1H3,(H,22,23)(H2,19,20,21,24) |
| InChIKey | InChI | 1.03 | CSSYHNZLIDJJBE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2c(CCC3=C(NC(=O)NC3=O)C(O)=O)cccc2c1 |
| SMILES | CACTVS | 3.370 | COc1ccc2c(CCC3=C(NC(=O)NC3=O)C(O)=O)cccc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O |
