1.0 2016-09-30 22:42:24 UTC 2020-05-21 16:29:04 UTC BMDB0001195 BMDB01195 Dyspropterin 6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin 6-Pyruvoyl-5,6,7,8-tetrahydropterin 6-Pyruvoyltetrahydropterin 6-Pyruvoyl-tetrahydropterin 6-Pyruvoyl tetrahydropteridine Pyruvoyl-H4-pterin C9H11N5O3 237.2153 237.086189243 1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione 1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)propane-1,2-dione 89687-39-8 CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2 InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17) WBJZXBUVECZHCE-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 Alpha-amino ketones Alpha-diketones Azacyclic compounds Beta-amino ketones Gamma-amino ketones Heteroaromatic compounds Hydrocarbon derivatives Hydroxypyrimidines Organic oxides Organopnictogen compounds Secondary alkylarylamines Alpha-aminoketone Alpha-diketone Amine Aromatic heteropolycyclic compound Azacycle Beta-aminoketone Carbonyl group Gamma-aminoketone Heteroaromatic compound Hydrocarbon derivative Hydroxypyrimidine Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pterin Pyrimidine Secondary aliphatic/aromatic amine Secondary amine Aromatic heteropolycyclic compounds a small molecule biopterins tetrahydropterin Solid logp -1.01 ALOGPS logs -2.56 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 7.81 ChemAxon pka_strongest_basic 1.82 ChemAxon iupac 1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione ChemAxon average_mass 237.2153 ChemAxon mono_mass 237.086189243 ChemAxon smiles CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2 ChemAxon formula C9H11N5O3 ChemAxon inchi InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17) ChemAxon inchikey WBJZXBUVECZHCE-UHFFFAOYSA-N ChemAxon polar_surface_area 125.68 ChemAxon refractivity 67.02 ChemAxon polarizability 21.98 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Pterine Biosynthesis SMP0087250 Specdb::MsMs 27689 Specdb::MsMs 27690 Specdb::MsMs 27691 Specdb::MsMs 34247 Specdb::MsMs 34248 Specdb::MsMs 34249 Specdb::MsMs 2385221 Specdb::MsMs 2385222 Specdb::MsMs 2385223 Specdb::MsMs 2577687 Specdb::MsMs 2577688 Specdb::MsMs 2577689 Specdb::CMs 23259 Specdb::CMs 119218 Specdb::CMs 137213 Specdb::CMs 144947 Specdb::NmrOneD 8902 Specdb::NmrOneD 8903 Specdb::NmrOneD 8904 Specdb::NmrOneD 8905 Specdb::NmrOneD 8906 Specdb::NmrOneD 8907 Specdb::NmrOneD 8908 Specdb::NmrOneD 8909 Specdb::NmrOneD 8910 Specdb::NmrOneD 8911 Specdb::NmrOneD 8912 Specdb::NmrOneD 8913 Specdb::NmrOneD 8914 Specdb::NmrOneD 8915 Specdb::NmrOneD 8916 Specdb::NmrOneD 8917 Specdb::NmrOneD 8918 Specdb::NmrOneD 8919 Specdb::NmrOneD 8920 Specdb::NmrOneD 8921 Fibroblasts 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 Placenta 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 114280 C03684 FDB022481 17804 6-PYRUVOYL-5678-TETRAHYDROPTERIN Dyspropterin BMDBP00379 Sepiapterin reductase Q17QK8 SPR Enzyme BMDBP00798 Aldo-keto reductase family 1 member B1 P16116 AKR1B1 Enzyme BMDBP02982 6-pyruvoyl tetrahydrobiopterin synthase F1MX94 PTS Enzyme