7TS
概要
表記: | (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate |
組成式: | C11 H14 N3 O7 P |
電荷: | 0 |
化学式量: | 331.219 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-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate |
OpenEye OEToolkits | 2.0.6 | [6-methyl-5-oxidanyl-4-[[(3-oxidanylidene-1,2-oxazol-4-yl)amino]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 | 12.01 | n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O)(O)=O |
InChI | InChI | 1.03 | InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19) |
InChIKey | InChI | 1.03 | PXWFNGNWQUPGPJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O |
SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O |