W7C
概要
| 表記: | 5-[2-(5-methoxynaphthalen-2-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-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(5-methoxynaphthalen-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)CCc3cc2cccc(OC)c2cc3 |
| InChI | InChI | 1.03 | InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-9-10(5-7-12(11)14)6-8-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24) |
| InChIKey | InChI | 1.03 | SCGCODCCRGHFSO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
| SMILES | CACTVS | 3.370 | COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O |
