XK8
概要
表記: | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
組成式: | C20 H28 N4 O5 |
電荷: | 0 |
化学式量: | 404.46 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 | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-(4-oxidanylbutyl)pyrimidin-5-yl]oxypropoxy]phenyl]propanoic 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 | 12.01 | Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
InChI | InChI | 1.06 | InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24) |
InChIKey | InChI | 1.06 | KIVXGXPLHYMNPB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1 |
SMILES | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO |