IN5
概要
| 表記: | {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID |
| 組成式: | C10 H18 N2 O8 P2 |
| 電荷: | 0 |
| 化学式量: | 356.206 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 | {(1R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethyl]phosphonic 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 | 10.04 | O=P(O)(O)OCc1cnc(c(O)c1CNC(C)P(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)P(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)P(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | WHDCJKAOZPBUAY-SSDOTTSWSA-N |
