QVV
概要
| 表記: | benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
| 別名: | SJ000988248 |
| 組成式: | C23 H25 N9 O5 |
| 電荷: | 0 |
| 化学式量: | 507.502 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 | benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate |
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 | CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35) |
| InChIKey | InChI | 1.03 | MEMCKKGWXCKHJK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4 |
