MNT
概要
表記: | 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE |
別名: | MANT-ADP |
組成式: | C18 H22 N6 O10 P2 |
電荷: | 0 |
化学式量: | 544.349 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 | 2'-deoxy-3'-O-{[2-(methylamino)phenyl]carbonyl}adenosine 5'-(trihydrogen diphosphate) |
OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] 2-methylaminobenzoate |
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)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3NC |
SMILES_CANONICAL | CACTVS | 3.341 | CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 |
SMILES | CACTVS | 3.341 | CNc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N |
SMILES | OpenEye OEToolkits | 1.5.0 | CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N |
InChI | InChI | 1.03 | InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1 |
InChIKey | InChI | 1.03 | QPKUEBLEGWBRHC-BFHYXJOUSA-N |