LJX
概要
| 表記: | (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol |
| 組成式: | C19 H21 N5 O3 S |
| 電荷: | 0 |
| 化学式量: | 399.467 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 | (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R})-2-(6-azanyl-2-hex-1-ynyl-8-thiophen-2-yl-purin-9-yl)oxolane-3,4-diol |
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 | OC1C(O)COC1n1c2nc(C#CCCCC)nc(N)c2nc1c1cccs1 |
| InChI | InChI | 1.03 | InChI=1S/C19H21N5O3S/c1-2-3-4-5-8-13-21-16(20)14-18(22-13)24(19-15(26)11(25)10-27-19)17(23-14)12-7-6-9-28-12/h6-7,9,11,15,19,25-26H,2-4,10H2,1H3,(H2,20,21,22)/t11-,15-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | MUHXGASCCALSAJ-PRIMNGNOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC#Cc1nc(N)c2nc(n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1)c4sccc4 |
| SMILES | CACTVS | 3.385 | CCCCC#Cc1nc(N)c2nc(n([CH]3OC[CH](O)[CH]3O)c2n1)c4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)[C@H]4[C@@H]([C@@H](CO4)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)C4C(C(CO4)O)O)N |
