{"pubchem_id": 44123300, "iupac_name": "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate", "common_name": "ATPgammaS", "smile": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O", "molecular_weight": 519.21, "hbd_count": 3, "hba_count": 17, "num_rotatablebonds": 8, "complexity": 788.0, "topological_polor_surfacearea": 306.0, "monoisotopic_mass": 518.942, "exact_mass": 518.942, "xlogp": "-4.3", "charge": -4, "heavy_atom_count": 31, "atom_stereo_count": 4, "defined_atom_stereocenter_count": 4, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": null, "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "anion@hydroxy compound@alcohol@secondary alcohol@1,2-diol@amine@primary amine@primary aromatic amine@phosphoric acid derivative@phosphoric acid ester@thiophosphoric acid derivative@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1", "volume3d": "329.3", "fooddb_flavor_profile": null, "super_sweet": "Sweet-like", "bitter": 0, "supersweetdb_id": "30671", "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 0, "unknown_natural": 0, "synthetic": 1, "flavor_profile": "sweet-like"}