MolDB5R demo: details for selected entry

2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-1,5,6,7-tetrahydropteridin-4-one (25)
hit structure

CID25
pubchem_compound_canonicalized1
pubchem_cactvs_complexity479
pubchem_cactvs_hbond_acceptor10
pubchem_cactvs_hbond_donor8
pubchem_cactvs_rotatable_bond3
pubchem_cactvs_subskeysAAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAUCAAACDzhgAYBAALQAgCoAAVQdACAAAEAAAAhAICIAECDUAIAgCAUQAAPEAKRAEDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-1,5,6,7-tetrahydropteridin-4-one
pubchem_iupac_cas_name2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-1,5,6,7-tetrahydropteridin-4-one
pubchem_iupac_systematic_name2-azanyl-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-1,5,6,7-tetrahydropteridin-4-one
pubchem_iupac_traditional_name2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-1,5,6,7-tetrahydropteridin-4-one
pubchem_nist_inchiInChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18)
pubchem_cactvs_xlogp0
pubchem_exact_mass289.102233
pubchem_molecular_formulaC9H15N5O6
pubchem_molecular_weight289.2453
pubchem_openeye_can_smilesC(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O
pubchem_openeye_iso_smilesC(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O
pubchem_cactvs_tpsa184
pubchem_monoisotopic_weight289.102233
pubchem_total_charge0
pubchem_heavy_atom_count20
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count4
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count9
pubchem_bondannotations
13  1  3
10  19  8
10  20  8
16  17  8
16  19  8
14  2  3
15  3  3
12  7  3
9  17  8
9  20  8