CID | 10 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 911 |
pubchem_cactvs_hbond_acceptor | 11 |
pubchem_cactvs_hbond_donor | 7 |
pubchem_cactvs_rotatable_bond | 9 |
pubchem_cactvs_subskeys | AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCAAADCjBmAYxyIPAAgCoAiXS/ACCAAElAgAJiIGIZMiKYDLA1bGUYQhslgLYyce8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]pentanedioic acid |
pubchem_iupac_cas_name | 2-[[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]phenyl]-oxomethyl]amino]pentanedioic acid |
pubchem_iupac_systematic_name | 2-[[4-[(2-azanyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid |
pubchem_iupac_traditional_name | 2-[[4-[(2-amino-4-keto-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]glutaric acid |
pubchem_nist_inchi | InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 473.165896 |
pubchem_molecular_formula | C20H23N7O7 |
pubchem_molecular_weight | 473.43932 |
pubchem_openeye_can_smiles | C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
pubchem_openeye_iso_smiles | C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
pubchem_cactvs_tpsa | 216 |
pubchem_monoisotopic_weight | 473.165896 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 34 |
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 | 34 |
pubchem_bondannotations | 11 19 8
11 23 8
12 21 8
12 23 8
15 35 3
18 19 8
18 21 8
20 24 8
20 25 8
24 29 8
25 30 8
26 46 3
27 29 8
27 30 8 |