Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)c1)C |
InChI | InChI | 1.03 | InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+/t7-/m0/s1 |
InChIKey | InChI | 1.03 | UPOKXKNJCNHZTH-ASMSWWRESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C)C(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)C(=O)O)O |