RMT
概要
| 表記: | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid |
| 組成式: | C15 H17 N2 O9 P |
| 電荷: | 0 |
| 化学式量: | 400.277 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 | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (3~{R},4~{E})-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]cyclopentene-1,3-dicarboxylic 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 | n1c(c(O)c(c(c1)COP(O)(O)=O)C\N=C2\C(C=C(C(O)=O)C2)C(O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | ZCYQKEUHCZMBPP-IDWSFWJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2C(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[CH]2C(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CC(=C[C@H]2C(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(=CC2C(=O)O)C(=O)O)O |
