CK9
概要
| 表記: | 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL |
| 別名: | OLOMOUCINE II |
| 組成式: | C19 H26 N6 O2 |
| 電荷: | 0 |
| 化学式量: | 370.449 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 | 2-({[2-{[(1R)-1-(hydroxymethyl)propyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}methyl)phenol |
| OpenEye OEToolkits | 1.5.0 | 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]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 | n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1 |
| SMILES | CACTVS | 3.341 | CC[CH](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O |
| InChI | InChI | 1.03 | InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | NDUVSANREQEDRE-CQSZACIVSA-N |
