CID | 31 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 201 |
pubchem_cactvs_hbond_acceptor | 7 |
pubchem_cactvs_hbond_donor | 5 |
pubchem_cactvs_rotatable_bond | 5 |
pubchem_cactvs_subskeys | AAADccBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAADFSggAICAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | (2,3,4-trihydroxy-3-methyl-butyl) dihydrogen phosphate |
pubchem_iupac_cas_name | (2,3,4-trihydroxy-3-methylbutyl) dihydrogen phosphate |
pubchem_iupac_systematic_name | (2,3,4-trihydroxy-3-methyl-butyl) dihydrogen phosphate |
pubchem_iupac_traditional_name | (2,3,4-trihydroxy-3-methyl-butyl) dihydrogen phosphate |
pubchem_nist_inchi | InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 216.039889 |
pubchem_molecular_formula | C5H13O7P |
pubchem_molecular_weight | 216.126281 |
pubchem_openeye_can_smiles | CC(CO)(C(COP(=O)(O)O)O)O |
pubchem_openeye_iso_smiles | CC(CO)(C(COP(=O)(O)O)O)O |
pubchem_cactvs_tpsa | 127 |
pubchem_monoisotopic_weight | 216.039889 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 13 |
pubchem_atom_def_stereo_count | 0 |
pubchem_atom_udef_stereo_count | 2 |
pubchem_bond_def_stereo_count | 0 |
pubchem_bond_udef_stereo_count | 0 |
pubchem_isotopic_atom_count | 0 |
pubchem_component_count | 1 |
pubchem_cactvs_tauto_count | 1 |
pubchem_bondannotations | 10 14 3
9 11 3 |