3P4
概要
| 表記: | 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE |
| 別名: | 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7-ONE |
| 組成式: | C23 H29 N6 O3 |
| 電荷: | 1 |
| 化学式量: | 437.515 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 | 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-2-ium |
| OpenEye OEToolkits | 1.5.0 | 5-[2-but-3-enoxy-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,6-dihydropyrazolo[3,4-e]pyrimidin-2-ium-7-one |
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=C2c3n[n+](c(c3N=C(c1cc(C(\O)=C)cnc1OCC\C=C)N2)CC)C4CN(CC)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCN1CC(C1)[n+]2[nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(O)=C |
| SMILES | CACTVS | 3.341 | CCN1CC(C1)[n+]2[nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(O)=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1c2c([nH][n+]1C3CN(C3)CC)C(=O)NC(=N2)c4cc(cnc4OCCC=C)C(=C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCc1c2c([nH][n+]1C3CN(C3)CC)C(=O)NC(=N2)c4cc(cnc4OCCC=C)C(=C)O |
| InChI | InChI | 1.03 | InChI=1S/C23H28N6O3/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21/h5,10-11,16H,1,4,6-9,12-13H2,2-3H3,(H2,25,26,30,31)/p+1 |
| InChIKey | InChI | 1.03 | XQNNCUVRTZCFFZ-UHFFFAOYSA-O |
