W7M
概要
| 表記: | 5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 組成式: | C19 H16 N2 O6 |
| 電荷: | 0 |
| 化学式量: | 368.34 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-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(6-methoxycarbonylnaphthalen-2-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)CCc3cc2ccc(C(=O)OC)cc2cc3 |
| InChI | InChI | 1.03 | InChI=1S/C19H16N2O6/c1-27-18(25)13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(23)24)20-19(26)21-16(14)22/h2,4-6,8-9H,3,7H2,1H3,(H,23,24)(H2,20,21,22,26) |
| InChIKey | InChI | 1.03 | CSJUEBHIWIFLHU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)c1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1 |
| SMILES | CACTVS | 3.370 | COC(=O)c1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COC(=O)c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC(=O)c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O |
