1.0 2016-09-30 23:01:42 UTC 2020-05-11 20:45:18 UTC BMDB0002818 BMDB02818 Alloxan 2,4,5,6(1H,3H)-Pyrimidinetetrone 2,4,5,6-Pyrimidinetetrone 2,4,5,6-Tetraoxohexahydropyrimidine 5,6-Dioxouracil 5-Oxobarbituric acid Alloxane Mesoxalylcarbamide Mesoxalylurea NSC 7169 Pyrimidinetetrone 5-Oxobarbitate 5-Oxobarbitic acid 2,4,5,6-Pyrimidintetron 2,4,5,6-Pyrimidintetrone 5-oxo-Barbiturate 5-oxo-Barbituric acid Alloxan 7169 Alloxan tetrahydrat Mesoxalyl-urea C4H2N2O4 142.0697 142.001456562 1,3-diazinane-2,4,5,6-tetrone alloxan 50-71-5 O=C1NC(=O)C(=O)C(=O)N1 InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) HIMXGTXNXJYFGB-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones Azacyclic compounds Cyclic ketones Hydrocarbon derivatives Hydropyrimidines Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds 2,5-dihydropyrimidine Aliphatic heteromonocyclic compound Azacycle Carbonic acid derivative Carbonyl group Cyclic ketone Hydrocarbon derivative Hydropyrimidine Ketone Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pyrimidone Aliphatic heteromonocyclic compounds an amine pyrimidone Solid melting_point 256 °C logp -1.84 BIOBYTE (1995) logp -0.85 ALOGPS logs -1.14 ALOGPS logp -0.91 ChemAxon pka_strongest_acidic 7.07 ChemAxon iupac 1,3-diazinane-2,4,5,6-tetrone ChemAxon average_mass 142.0697 ChemAxon mono_mass 142.001456562 ChemAxon smiles O=C1NC(=O)C(=O)C(=O)N1 ChemAxon formula C4H2N2O4 ChemAxon inchi InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) ChemAxon inchikey HIMXGTXNXJYFGB-UHFFFAOYSA-N ChemAxon polar_surface_area 92.34 ChemAxon refractivity 26.77 ChemAxon polarizability 10.3 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1832 Specdb::MsIr 1833 Specdb::MsIr 1834 Specdb::MsMs 2137 Specdb::MsMs 2138 Specdb::MsMs 2139 Specdb::MsMs 287671 Specdb::MsMs 287672 Specdb::MsMs 287673 Specdb::MsMs 326566 Specdb::MsMs 326567 Specdb::MsMs 326568 Specdb::MsMs 2364484 Specdb::MsMs 2364485 Specdb::MsMs 2364486 Specdb::MsMs 2597323 Specdb::MsMs 2597324 Specdb::MsMs 2597325 Specdb::CMs 9806 Specdb::CMs 155441 Epidermis 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 Pancreas 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 Platelet 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 FDB023068 5577 5781 76451 C07599 C00019778 CPD-3684 Alloxan 252