3QF
概要
| 表記: | [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid |
| 組成式: | C15 H27 N7 O8 P2 |
| 電荷: | 0 |
| 化学式量: | 495.365 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 | [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)ethyl-[2-[2-oxidanylideneethyl(2-phosphonoethyl)amino]ethyl]amino]ethylphosphonic 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=P(O)(O)CCN(CC=O)CCN(CCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N |
| InChI | InChI | 1.03 | InChI=1S/C15H27N7O8P2/c16-15-18-13-12(14(24)19-15)17-11-22(13)4-3-20(6-9-31(25,26)27)1-2-21(5-8-23)7-10-32(28,29)30/h8,11H,1-7,9-10H2,(H2,25,26,27)(H2,28,29,30)(H3,16,18,19,24) |
| InChIKey | InChI | 1.03 | UVQNMNMHDDJCKT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(CCN(CCN(CC[P](O)(O)=O)CC=O)CC[P](O)(O)=O)cnc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(CCN(CCN(CC[P](O)(O)=O)CC=O)CC[P](O)(O)=O)cnc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CC=O)CCP(=O)(O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CC=O)CCP(=O)(O)O)N=C(NC2=O)N |
