{"pubchem_id": 196201, "iupac_name": "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate", "common_name": "Ceatdp", "smile": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(O)OP(=O)(O)OCCC#N)O)O", "molecular_weight": 496.328, "hbd_count": 5, "hba_count": 15, "num_rotatablebonds": 9, "complexity": 788.0, "topological_polor_surfacearea": 260.0, "monoisotopic_mass": 496.033, "exact_mass": 496.033, "xlogp": "-2.7", "charge": 0, "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": "81655-27-8", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@1,2-diol@amine@primary amine@primary aromatic amine@carbonitrile@phosphoric acid derivative@phosphoric acid ester@thiophosphoric acid derivative@thiophosphoric acid ester@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C13H18N6O9P2S/c14-2-1-3-25-29(22,23)28-30(24,31)26-4-7-9(20)10(21)13(27-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1,3-4H2,(H,22,23)(H,24,31)(H2,15,16,17)/t7-,9-,10-,13-,30?/m1/s1", "volume3d": "332.3", "fooddb_flavor_profile": null, "super_sweet": "Sweet-like", "bitter": 0, "supersweetdb_id": "30703", "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 0, "unknown_natural": 0, "synthetic": 1, "flavor_profile": "sweet-like"}