MolDB6 demo: compound details

MolDB6 demo: details for selected entry

2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid (10)

Formula C₂₀H₂₃N₇O₇

MW 473.44

InChIKey AUFGTPPARQZWDO-UHFFFAOYSA-N

pubchem_compound_cid 10

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 911

pubchem_cactvs_hbond_acceptor 9

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-oxidanylidene-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_iupac_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_iupac_inchikey AUFGTPPARQZWDO-UHFFFAOYSA-N

pubchem_xlogp3_aa -1.2

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_coordinate_type 1

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

pubchem_xlogp3 0

Formula	C₂₀H₂₃N₇O₇
MW	473.44
InChIKey	AUFGTPPARQZWDO-UHFFFAOYSA-N
pubchem_compound_cid	10
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	911
pubchem_cactvs_hbond_acceptor	9
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-oxidanylidene-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_iupac_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_iupac_inchikey	AUFGTPPARQZWDO-UHFFFAOYSA-N
pubchem_xlogp3_aa	-1.2
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_coordinate_type	1
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
pubchem_xlogp3	0