2WC
概要
表記: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid |
組成式: | C20 H23 N5 O3 |
電荷: | 0 |
化学式量: | 381.428 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-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzoic acid |
OpenEye OEToolkits | 1.9.2 | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic 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 | O=C(O)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C |
InChI | InChI | 1.03 | InChI=1S/C20H23N5O3/c1-11-13(8-5-9-14(11)19(26)27)16-22-15-17(23-16)24-20(21)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,26,27)(H3,21,22,23,24,25) |
InChIKey | InChI | 1.03 | GPGNHDACAOAHAF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N |