G3K
概要
| 表記: | 2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid |
| 別名: | SRI-29782 |
| 組成式: | C19 H20 Cl N3 O6 |
| 電荷: | 0 |
| 化学式量: | 421.832 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 | 2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(2~{R})-1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-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 | C1(NC(=NC(=C1O)C(O)=O)C3CCCN3C(=O)C(C)(C)Oc2ccc(Cl)cc2)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H20ClN3O6/c1-19(2,29-11-7-5-10(20)6-8-11)18(28)23-9-3-4-12(23)15-21-13(17(26)27)14(24)16(25)22-15/h5-8,12,24H,3-4,9H2,1-2H3,(H,26,27)(H,21,22,25)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | YQESBGYXTBAVMX-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[C@@H]2C3=NC(=C(O)C(=O)N3)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[CH]2C3=NC(=C(O)C(=O)N3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C(=O)N1CCC[C@@H]1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C(=O)N1CCCC1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl |
