PL8
概要
| 表記: | [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| 組成式: | C16 H22 N3 O7 P |
| 電荷: | 0 |
| 化学式量: | 399.336 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-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.2 | [6-methyl-5-oxidanyl-4-[[[2-oxidanylidene-6-(3-oxidanylpropyl)-1H-pyridin-3-yl]amino]methyl]pyridin-3-yl]methyl dihydrogen 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=C2C(NCc1c(cnc(c1O)C)COP(=O)(O)O)=CC=C(N2)CCCO |
| InChI | InChI | 1.03 | InChI=1S/C16H22N3O7P/c1-10-15(21)13(11(7-17-10)9-26-27(23,24)25)8-18-14-5-4-12(3-2-6-20)19-16(14)22/h4-5,7,18,20-21H,2-3,6,8-9H2,1H3,(H,19,22)(H2,23,24,25) |
| InChIKey | InChI | 1.03 | DNUFYYJENFLUSM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O |
| SMILES | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O |
