Y8P
概要
| 表記: | (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid |
| 組成式: | C16 H25 N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 388.353 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 | (1R,3R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexane-1-carboxylic 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 | 12.01 | Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11?,14+/m0/s1 |
| InChIKey | InChI | 1.03 | VMGXIUNFRDERKW-FGBBXPCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](C[CH]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CC(CC[C@@H]2C)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O)O |
