種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(CO)C(O)=O)c1O |
SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(CO)C(O)=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@](C)(CO)C(=O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(CO)C(=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1 |
InChIKey | InChI | 1.03 | ASXDVUDIJQGHKR-DRRTZOGYSA-N |