AC8
概要
| 表記: | [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate |
| 組成式: | C21 H37 N7 O19 P4 S |
| 電荷: | 0 |
| 化学式量: | 847.514 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 | [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen 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 | O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H37N7O19P4S/c1-21(2,16(30)19(31)24-4-3-12(29)23-5-6-52)8-43-51(40,41)47-50(38,39)42-7-11-14(45-48(32,33)34)15(46-49(35,36)37)20(44-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30,52H,3-8H2,1-2H3,(H,23,29)(H,24,31)(H,38,39)(H,40,41)(H2,22,25,26)(H2,32,33,34)(H2,35,36,37)/t11-,14-,15-,16+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | SAXULFDJRFDTDN-IBOSZNHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)OP(=O)(O)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)OP(=O)(O)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O |
