QRV
概要
| 表記: | 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium |
| 組成式: | C20 H27 F N6 O8 P |
| 電荷: | 1 |
| 化学式量: | 529.436 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-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R})-5-[2-azanyl-7-[2-[2-hydroxyethyl(phenyl)amino]ethyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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 | c3n(C1C(C(C(COP(O)(O)=O)O1)O)F)c2c(C(NC(N)=N2)=O)[n+]3CCN(c4ccccc4)CCO |
| InChI | InChI | 1.03 | InChI=1S/C20H26FN6O8P/c21-14-16(29)13(10-34-36(31,32)33)35-19(14)27-11-26(15-17(27)23-20(22)24-18(15)30)7-6-25(8-9-28)12-4-2-1-3-5-12/h1-5,11,13-14,16,19,28-29H,6-10H2,(H4-,22,23,24,30,31,32,33)/p+1/t13-,14+,16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | CYGUEJJPPJBMNJ-QHHYFVSCSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(c[n+](CCN(CCO)c3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(c[n+](CCN(CCO)c3ccccc3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F)CCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)F)CCO |
