PL2
概要
| 表記: | (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE |
| 組成式: | C13 H24 N5 O5 P |
| 電荷: | 0 |
| 化学式量: | 361.334 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (4-{[(4-carbamimidamidobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [4-[(4-carbamimidamidobutylamino)methyl]-5-hydroxy-6-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 | 10.04 | O=P(O)(O)OCc1cnc(c(O)c1CNCCCCNC(=[N@H])N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N)=N)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N)=N)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H24N5O5P/c1-9-12(19)11(7-16-4-2-3-5-17-13(14)15)10(6-18-9)8-23-24(20,21)22/h6,16,19H,2-5,7-8H2,1H3,(H4,14,15,17)(H2,20,21,22) |
| InChIKey | InChI | 1.03 | SIKJBFNFPRPKQR-UHFFFAOYSA-N |
