HET
概要
| 表記: | 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL |
| 組成式: | C26 H30 N5 O2 P |
| 電荷: | 0 |
| 化学式量: | 475.522 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 | 3-[2-(2-cyclopentyl-6-{[4-(dimethylphosphoryl)phenyl]amino}-9H-purin-9-yl)ethyl]phenol |
| OpenEye OEToolkits | 1.5.0 | 3-[2-[2-cyclopentyl-6-[(4-dimethylphosphorylphenyl)amino]purin-9-yl]ethyl]phenol |
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=P(c1ccc(cc1)Nc4nc(nc2c4ncn2CCc3cccc(O)c3)C5CCCC5)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1 |
| SMILES | CACTVS | 3.341 | C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O |
| InChI | InChI | 1.03 | InChI=1S/C26H30N5O2P/c1-34(2,33)22-12-10-20(11-13-22)28-25-23-26(30-24(29-25)19-7-3-4-8-19)31(17-27-23)15-14-18-6-5-9-21(32)16-18/h5-6,9-13,16-17,19,32H,3-4,7-8,14-15H2,1-2H3,(H,28,29,30) |
| InChIKey | InChI | 1.03 | VVOYROSONSLQQK-UHFFFAOYSA-N |
