DH3
概要
| 表記: | 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE |
| 組成式: | C19 H22 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 370.402 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 6-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid |
| OpenEye OEToolkits | 1.5.0 | 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]hex-5-ynoic 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 | 10.04 | O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC |
| SMILES | CACTVS | 3.341 | COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N |
| InChI | InChI | 1.03 | InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23) |
| InChIKey | InChI | 1.03 | JAGSWKLZBKKKJP-UHFFFAOYSA-N |
