PNY
概要
| 表記: | (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide |
| 別名: | pantetheine (R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide |
| 組成式: | C11 H22 N2 O4 S |
| 電荷: | 0 |
| 化学式量: | 278.368 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)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide |
| OpenEye OEToolkits | 1.7.0 | (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide |
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)CO |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS |
| SMILES | CACTVS | 3.370 | CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O |
| InChI | InChI | 1.03 | InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | ZNXZGRMVNNHPCA-VIFPVBQESA-N |
