1.0 2016-09-30 22:48:02 UTC 2020-05-11 20:53:30 UTC BMDB0001833 BMDB01833 Aminopterin 4-amino-4-Deoxypteroylglutamate 4-amino-PGA 4-Aminofolate 4-Aminofolic acid 4-Aminopteroylglutamate 4-Aminopteroylglutamic acid Aminopterine APGA L-N-[P-[[(2,4-diamino-6-Pteridinyl)methyl]amino]benzoyl]-glutamic acid Pteramina Aminopterin, disodium salt Disodium salt aminopterin Sodium, aminopterin Aminopterin sodium 2-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate Aminopterin C19H20N8O5 440.4127 440.15566579 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid aminopterin 54-62-6 NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1 InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27) TVZGACDUOSZQKY-UHFFFAOYSA-N belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units. Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Folic acids Amino acids Aminobenzamides Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Benzoyl derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Glutamic acid and derivatives Heteroaromatic compounds Hippuric acids Hydrocarbon derivatives Imidolactams N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalkylamines Primary amines Pyrazines Secondary alkylarylamines Secondary carboxylic acid amides Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aminobenzamide Aminobenzoic acid or derivatives Aminopyrimidine Aniline or substituted anilines Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzamide Benzenoid Benzoic acid or derivatives Benzoyl Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Folic acid Glutamic acid or derivatives Heteroaromatic compound Hippuric acid Hippuric acid or derivatives Hydrocarbon derivative Imidolactam Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalkylamine Primary amine Pyrazine Pyrimidine Secondary aliphatic/aromatic amine Secondary amine Secondary carboxylic acid amide Aromatic heteropolycyclic compounds Solid logp -0.25 ALOGPS logs -3.62 ALOGPS logp -0.95 ChemAxon pka_strongest_acidic 3.38 ChemAxon pka_strongest_basic 2.25 ChemAxon iupac 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid ChemAxon average_mass 440.4127 ChemAxon mono_mass 440.15566579 ChemAxon smiles NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1 ChemAxon formula C19H20N8O5 ChemAxon inchi InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27) ChemAxon inchikey TVZGACDUOSZQKY-UHFFFAOYSA-N ChemAxon polar_surface_area 219.33 ChemAxon refractivity 114.98 ChemAxon polarizability 44.13 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1687 Specdb::CMs 9873 Specdb::CMs 38140 Specdb::CMs 131109 Specdb::CMs 138843 Specdb::MsMs 1687 Specdb::MsMs 1688 Specdb::MsMs 1689 Specdb::MsMs 287821 Specdb::MsMs 287822 Specdb::MsMs 287823 Specdb::MsMs 326758 Specdb::MsMs 326759 Specdb::MsMs 326760 Specdb::MsMs 2387831 Specdb::MsMs 2387832 Specdb::MsMs 2387833 Specdb::MsMs 2578521 Specdb::MsMs 2578522 Specdb::MsMs 2578523 Specdb::NmrOneD 1747 Specdb::NmrOneD 148320 Specdb::NmrOneD 148321 Specdb::NmrOneD 148322 Specdb::NmrOneD 148323 Specdb::NmrOneD 148324 Specdb::NmrOneD 148325 Specdb::NmrOneD 148326 Specdb::NmrOneD 148327 Specdb::NmrOneD 148328 Specdb::NmrOneD 148329 Specdb::NmrOneD 148330 Specdb::NmrOneD 148331 Specdb::NmrOneD 148332 Specdb::NmrOneD 148333 Specdb::NmrOneD 148334 Specdb::NmrOneD 148335 Specdb::NmrOneD 148336 Specdb::NmrOneD 148337 Specdb::NmrOneD 148338 Specdb::NmrOneD 148339 Adipose Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Spleen Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 D02527 FDB022702 2069 2154 108080 Aminopterin 6341