1.0 2016-09-30 23:22:28 UTC 2020-04-22 15:17:35 UTC BMDB0006486 BMDB06486 5-Methyldihydrofolic acid (2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid 5-Methyl-5,8-dihydrofolic acid 5-Methyldihydrofolate (2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate 5-Methyl-5,8-dihydrofolate N-[P-[[(2-aminodihydro-4-Hydroxy-5-methyl-6-pteridinyl)methyl]amino]benzoyl]- glutamic acid C20H23N7O6 457.4399 457.170981503 (2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid (2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid 59904-24-4 CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CNC2=C1C(=O)N=C(N)N2 InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1 VWNDXSYYCICZGD-ZDUSSCGKSA-N belongs to the class of organic compounds known as dihydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6-dihydropteroic acid/7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid units (or derivative thereof). Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Dihydrofolic acids and derivatives Amino acids Aminobenzamides Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Benzoyl derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Enamines Glutamic acid and derivatives Heteroaromatic compounds Hippuric acids Hydrocarbon derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalkylamines Primary amines Pyrimidones Secondary alkylarylamines Secondary carboxylic acid amides Tertiary alkylarylamines Vinylogous amides Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aminobenzamide Aminobenzoic acid or derivatives Aminopyrimidine Aniline or substituted anilines Aromatic heteropolycyclic compound Azacycle Benzamide Benzenoid Benzoic acid or derivatives Benzoyl Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Dihydrofolic acid or derivatives Enamine Glutamic acid or derivatives Heteroaromatic compound Hippuric acid Hippuric acid or derivatives Hydrocarbon derivative 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 Pyrimidine Pyrimidone Secondary aliphatic/aromatic amine Secondary amine Secondary carboxylic acid amide Tertiary aliphatic/aromatic amine Tertiary amine Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -0.43 ALOGPS logs -3.26 ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 2.93 ChemAxon pka_strongest_basic 4.16 ChemAxon iupac (2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid ChemAxon average_mass 457.4399 ChemAxon mono_mass 457.170981503 ChemAxon smiles CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CNC2=C1C(=O)N=C(N)N2 ChemAxon formula C20H23N7O6 ChemAxon inchi InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1 ChemAxon inchikey VWNDXSYYCICZGD-ZDUSSCGKSA-N ChemAxon polar_surface_area 198.48 ChemAxon refractivity 127.46 ChemAxon polarizability 46.03 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 12 ChemAxon donor_count 7 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::MsMs 322162 Specdb::MsMs 322163 Specdb::MsMs 322164 Specdb::MsMs 370000 Specdb::MsMs 370001 Specdb::MsMs 370002 Specdb::MsMs 2790836 Specdb::MsMs 2790837 Specdb::MsMs 2790838 Specdb::MsMs 2914265 Specdb::MsMs 2914266 Specdb::MsMs 2914267 Specdb::NmrOneD 74532 Specdb::NmrOneD 74533 Specdb::NmrOneD 74534 Specdb::NmrOneD 74535 Specdb::NmrOneD 74536 Specdb::NmrOneD 74537 Specdb::NmrOneD 74538 Specdb::NmrOneD 74539 Specdb::NmrOneD 74540 Specdb::NmrOneD 74541 Specdb::NmrOneD 74542 Specdb::NmrOneD 74543 Specdb::NmrOneD 74544 Specdb::NmrOneD 74545 Specdb::NmrOneD 74546 Specdb::NmrOneD 74547 Specdb::NmrOneD 74548 Specdb::NmrOneD 74549 Specdb::NmrOneD 74550 Specdb::NmrOneD 74551 Specdb::CMs 25367 Specdb::CMs 39027 Specdb::CMs 148544 FDB023936 4956218 6453871 134470 2304240