W6Y
概要
| 表記: | 5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 組成式: | C18 H14 N2 O6 |
| 電荷: | 0 |
| 化学式量: | 354.314 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-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(5-carboxynaphthalen-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(C(=O)O)c2cc3 |
| InChI | InChI | 1.03 | InChI=1S/C18H14N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)7-5-9-4-6-11-10(8-9)2-1-3-12(11)16(22)23/h1-4,6,8H,5,7H2,(H,22,23)(H,24,25)(H2,19,20,21,26) |
| InChIKey | InChI | 1.03 | HZDGWRFIJPFNAF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)C1=C(CCc2ccc3c(cccc3C(O)=O)c2)C(=O)NC(=O)N1 |
| SMILES | CACTVS | 3.370 | OC(=O)C1=C(CCc2ccc3c(cccc3C(O)=O)c2)C(=O)NC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3=O)C(=O)O |
