SXZ
概要
| 表記: | (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid |
| 組成式: | C19 H28 N6 O6 S |
| 電荷: | 0 |
| 化学式量: | 468.527 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 | (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-(3-methylbutanoylamino)butanoic acid |
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(O)C(CCSCC1C(C(C(O1)n2c3c(nc2)c(ncn3)N)O)O)NC(=O)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C19H28N6O6S/c1-9(2)5-12(26)24-10(19(29)30)3-4-32-6-11-14(27)15(28)18(31-11)25-8-23-13-16(20)21-7-22-17(13)25/h7-11,14-15,18,27-28H,3-6H2,1-2H3,(H,24,26)(H,29,30)(H2,20,21,22)/t10-,11+,14+,15+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | DHVHVJZUMVOUEH-MBRXSIFGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC(=O)N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)CC(=O)N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CC(=O)N[C@@H](CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(=O)NC(CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(=O)O |
