5A8
概要
| 表記: | 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine |
| 組成式: | C22 H24 N10 O4 S |
| 電荷: | 0 |
| 化学式量: | 524.556 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 | 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine |
| OpenEye OEToolkits | 1.9.2 | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]ethanamide |
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 | c5nc4n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc3c2c(cccc2)nc3)=O)nc4c(n5)N |
| InChI | InChI | 1.03 | InChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | NZVSVIHQZMZCNV-HAXDFEGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4c[nH]c5ccccc45)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCC(=O)NCCc4c[nH]c5ccccc45)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CN=[N+]=[N-])O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3C5C(C(C(O5)CN=[N+]=[N-])O)O)N |
