W7K
概要
| 表記: | 5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 組成式: | C19 H18 N2 O6 |
| 電荷: | 0 |
| 化学式量: | 370.356 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-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(3,6-dimethoxynaphthalen-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(OC)cc2cc3OC |
| InChI | InChI | 1.03 | InChI=1S/C19H18N2O6/c1-26-13-5-3-10-7-11(15(27-2)9-12(10)8-13)4-6-14-16(18(23)24)20-19(25)21-17(14)22/h3,5,7-9H,4,6H2,1-2H3,(H,23,24)(H2,20,21,22,25) |
| InChIKey | InChI | 1.03 | ZWWHFNCLURKBGD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)c(OC)cc2c1 |
| SMILES | CACTVS | 3.370 | COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)c(OC)cc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc2cc(c(cc2c1)OC)CCC3=C(NC(=O)NC3=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc2cc(c(cc2c1)OC)CCC3=C(NC(=O)NC3=O)C(=O)O |
