TSX
概要
| 表記: | N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDE |
| 別名: | 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE |
| 組成式: | C21 H25 N5 O3 |
| 電荷: | 0 |
| 化学式量: | 395.455 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 | N-{4-[(3-butyl-2,6-dioxo-1-prop-2-en-1-yl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]phenyl}acetamide |
| OpenEye OEToolkits | 1.5.0 | N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]ethanamide |
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 | O=C(Nc1ccc(cc1)Cc3nc2N(C(=O)N(C(=O)c2n3)C\C=C)CCCC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCN1C(=O)N(CC=C)C(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc12 |
| SMILES | CACTVS | 3.341 | CCCCN1C(=O)N(CC=C)C(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)CC=C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)CC=C |
| InChI | InChI | 1.03 | InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24) |
| InChIKey | InChI | 1.03 | XFOWZKUTPKXWIE-UHFFFAOYSA-N |
