XJN
概要
表記: | 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
組成式: | C21 H30 N4 O4 |
電荷: | 0 |
化学式量: | 402.487 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-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-pentyl-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(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
InChI | InChI | 1.06 | InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25) |
InChIKey | InChI | 1.06 | DLJJCGFJECSXLF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O |
SMILES | CACTVS | 3.385 | CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O |