1.0 2016-09-30 22:49:21 UTC 2020-05-11 20:22:56 UTC BMDB0001973 BMDB01973 9-Methyluric acid 9-Methylate 9-Methylic acid 7,9-dihydro-9-Methyl-1H-purine-2,6,8(3H)-trione 9-Methyl-2,6,8-trihydroxypurine MUA 9-Methyluric acid 9-Methyl urate C6H6N4O3 182.1368 182.043990078 9-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 9-methyl uric acid 55441-71-9 CN1C(=O)NC2=C1NC(=O)NC2=O InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12) XJEJWDFDVPDMAS-UHFFFAOYSA-N belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 6-oxopurines Alkaloids and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-substituted imidazoles Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrimidones Ureas Vinylogous amides 6-oxopurine Alkaloid or derivatives Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidazole Lactam N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Purinone Pyrimidine Pyrimidone Urea Vinylogous amide Xanthine Aromatic heteropolycyclic compounds Solid water_solubility 0.021 mg/mL at 25 °C logp -1.05 ALOGPS logs -1.70 ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 7.25 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac 9-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione ChemAxon average_mass 182.1368 ChemAxon mono_mass 182.043990078 ChemAxon smiles CN1C(=O)NC2=C1NC(=O)NC2=O ChemAxon formula C6H6N4O3 ChemAxon inchi InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12) ChemAxon inchikey XJEJWDFDVPDMAS-UHFFFAOYSA-N ChemAxon polar_surface_area 90.54 ChemAxon refractivity 50.53 ChemAxon polarizability 15.67 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 3 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 Specdb::NmrTwoD 1766 Specdb::MsIr 1499 Specdb::MsIr 1500 Specdb::MsIr 1501 Specdb::CMs 8638 Specdb::CMs 131881 Specdb::CMs 139615 Specdb::MsMs 1917 Specdb::MsMs 1918 Specdb::MsMs 1919 Specdb::MsMs 260838 Specdb::MsMs 260839 Specdb::MsMs 260840 Specdb::MsMs 280773 Specdb::MsMs 280774 Specdb::MsMs 280775 Specdb::MsMs 3039206 Specdb::MsMs 3039207 Specdb::MsMs 3039208 Specdb::MsMs 3101783 Specdb::MsMs 3101784 Specdb::MsMs 3101785 Specdb::NmrOneD 1826 Specdb::NmrOneD 102838 Specdb::NmrOneD 102839 Specdb::NmrOneD 102840 Specdb::NmrOneD 102841 Specdb::NmrOneD 102842 Specdb::NmrOneD 102843 Specdb::NmrOneD 102844 Specdb::NmrOneD 102845 Specdb::NmrOneD 102846 Specdb::NmrOneD 102847 Specdb::NmrOneD 102848 Specdb::NmrOneD 102849 Specdb::NmrOneD 102850 Specdb::NmrOneD 102851 Specdb::NmrOneD 102852 Specdb::NmrOneD 102853 Specdb::NmrOneD 102854 Specdb::NmrOneD 102855 Specdb::NmrOneD 102856 Specdb::NmrOneD 102857 Kidney 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 Liver 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 FDB022772 97755 DB03293 108714 MUA Biilman, Einar; Bjerrum, Johanne. Methyl- and ethyluric acids. Journal of the Chemical Society, Abstracts (1917), 112(I), 588-9.