1.0 2016-09-30 22:45:34 UTC 2020-04-22 15:08:04 UTC BMDB0001412 BMDB01412 7,8-Dihydropteroic acid 4-(((2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acid 7,8-Dihydropteroate Dihydropteroate Dihydropteroinsaeure 4-(((2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoate Dihydropteroic acid 4-[[(2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoate 4-[[(2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoic acid 4-[[(2-Amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoate 4-[[(2-Amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]-benzoic acid Dihydropterate H2Pte p-[[(2-Amino-7,8-dihydro-4-hydroxy-6-pteridinyl)methyl]amino]-benzoate p-[[(2-Amino-7,8-dihydro-4-hydroxy-6-pteridinyl)methyl]amino]-benzoic acid C14H14N6O3 314.2994 314.112738344 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid 7,8-dihydropteroic acid 2134-76-1 NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N1 InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21) WBFYVDCHGVNRBH-UHFFFAOYSA-N belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pterins and derivatives Amino acids Aminobenzoic acids Aniline and substituted anilines Azacyclic compounds Benzoic acids Benzoyl derivatives Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Hydroxypyrimidines Ketimines Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Phenylalkylamines Propargyl-type 1,3-dipolar organic compounds Secondary alkylarylamines Amine Amino acid Amino acid or derivatives Aminobenzoic acid Aminobenzoic acid or derivatives Aniline or substituted anilines Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Hydroxypyrimidine Imine Ketimine Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalkylamine Propargyl-type 1,3-dipolar organic compound Pterin Pyrimidine Secondary aliphatic/aromatic amine Secondary amine Aromatic heteropolycyclic compounds pteroic acids Solid logp -0.21 ALOGPS logs -3.36 ALOGPS logp -0.26 ChemAxon pka_strongest_acidic 4.72 ChemAxon pka_strongest_basic 1.76 ChemAxon iupac 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid ChemAxon average_mass 314.2994 ChemAxon mono_mass 314.112738344 ChemAxon smiles NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N1 ChemAxon formula C14H14N6O3 ChemAxon inchi InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21) ChemAxon inchikey WBFYVDCHGVNRBH-UHFFFAOYSA-N ChemAxon polar_surface_area 141.2 ChemAxon refractivity 93.1 ChemAxon polarizability 31.6 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 26375 Specdb::CMs 38061 Specdb::CMs 166850 Specdb::NmrOneD 96018 Specdb::NmrOneD 96019 Specdb::NmrOneD 96020 Specdb::NmrOneD 96021 Specdb::NmrOneD 96022 Specdb::NmrOneD 96023 Specdb::NmrOneD 96024 Specdb::NmrOneD 96025 Specdb::NmrOneD 96026 Specdb::NmrOneD 96027 Specdb::NmrOneD 96028 Specdb::NmrOneD 96029 Specdb::NmrOneD 96030 Specdb::NmrOneD 96031 Specdb::NmrOneD 96032 Specdb::NmrOneD 96033 Specdb::NmrOneD 96034 Specdb::NmrOneD 96035 Specdb::NmrOneD 96036 Specdb::NmrOneD 96037 Specdb::MsMs 25730 Specdb::MsMs 25731 Specdb::MsMs 25732 Specdb::MsMs 32288 Specdb::MsMs 32289 Specdb::MsMs 32290 Specdb::MsMs 2331551 Specdb::MsMs 2331552 Specdb::MsMs 2331553 Specdb::MsMs 2630168 Specdb::MsMs 2630169 Specdb::MsMs 2630170 C00921 FDB030621 165 170 4581 C00007228 7-8-DIHYDROPTEROATE 6228 Bartels, Rainer; Bock, Lothar. Determination of pteroic acid by high-performance thin-layer chromatography. Contribution to the investigation of 7,8-dihydropteroate synthase. Journal of Chromatography (1994), 659(1), 185-9.