DOT
概要
| 表記: | 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE |
| 組成式: | C17 H21 N6 O13 P3 |
| 電荷: | 0 |
| 化学式量: | 610.302 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 | 3'-O-[(2-aminophenyl)carbonyl]-2'-deoxyadenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate |
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=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N |
| InChI | InChI | 1.03 | InChI=1S/C17H21N6O13P3/c18-10-4-2-1-3-9(10)17(24)34-11-5-13(23-8-22-14-15(19)20-7-21-16(14)23)33-12(11)6-32-38(28,29)36-39(30,31)35-37(25,26)27/h1-4,7-8,11-13H,5-6,18H2,(H,28,29)(H,30,31)(H2,19,20,21)(H2,25,26,27)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | FIWKNPONGIOEHC-YNEHKIRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | Nc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1ccc(c(c1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(c(c1)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N |
