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概要
表記: | {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate |
組成式: | C10 H16 N2 O9 P2 |
電荷: | 0 |
化学式量: | 370.19 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-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate |
OpenEye OEToolkits | 1.7.0 | [5-hydroxy-6-methyl-4-[(E)-2-phosphonooxyethyliminomethyl]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=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O |
SMILES | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCOP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCOP(=O)(O)O)O |
InChI | InChI | 1.03 | InChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+ |
InChIKey | InChI | 1.03 | AKRAFIXJWODRLT-VZUCSPMQSA-N |