ROE
概要
表記: | 5-[2-(6-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-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
OpenEye OEToolkits | 1.7.6 | 5-[2-(6-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)CCc3cc2ccc(OC)cc2cc3 |
InChI | InChI | 1.03 | InChI=1S/C18H16N2O5/c1-25-13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24) |
InChIKey | InChI | 1.03 | ZJUCWZAIRHXMFM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1 |
SMILES | CACTVS | 3.370 | COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O |