1.0 2016-09-30 23:09:09 UTC 2020-05-11 20:23:46 UTC BMDB0004308 BMDB04308 7,9-Dimethyluric acid 7,9-Dimethylate 7,9-Dimethylic acid 7,9-dihydro-7,9-Dimethyl-1H-purine-2,6,8(3H)-trione C7H8N4O3 196.1634 196.059640142 7,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 7,9-dimethyl-1,3-dihydropurine-2,6,8-trione 19039-41-9 CN1C(=O)N(C)C2=C1NC(=O)NC2=O InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13) ZWFQLYWQCGUUNB-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 logp -0.74 ALOGPS logs -1.29 ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 8.13 ChemAxon pka_strongest_basic -6 ChemAxon iupac 7,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione ChemAxon average_mass 196.1634 ChemAxon mono_mass 196.059640142 ChemAxon smiles CN1C(=O)N(C)C2=C1NC(=O)NC2=O ChemAxon formula C7H8N4O3 ChemAxon inchi InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13) ChemAxon inchikey ZWFQLYWQCGUUNB-UHFFFAOYSA-N ChemAxon polar_surface_area 81.75 ChemAxon refractivity 55.42 ChemAxon polarizability 17.74 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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::CMs 16556 Specdb::CMs 149197 Specdb::MsIr 2190 Specdb::MsIr 2191 Specdb::MsIr 2192 Specdb::NmrOneD 48122 Specdb::NmrOneD 48123 Specdb::NmrOneD 48124 Specdb::NmrOneD 48125 Specdb::NmrOneD 48126 Specdb::NmrOneD 48127 Specdb::NmrOneD 48128 Specdb::NmrOneD 48129 Specdb::NmrOneD 48130 Specdb::NmrOneD 48131 Specdb::NmrOneD 48132 Specdb::NmrOneD 48133 Specdb::NmrOneD 48134 Specdb::NmrOneD 48135 Specdb::NmrOneD 48136 Specdb::NmrOneD 48137 Specdb::NmrOneD 48138 Specdb::NmrOneD 48139 Specdb::NmrOneD 48140 Specdb::NmrOneD 48141 Specdb::MsMs 67539 Specdb::MsMs 67540 Specdb::MsMs 67541 Specdb::MsMs 125385 Specdb::MsMs 125386 Specdb::MsMs 125387 Specdb::MsMs 2377702 Specdb::MsMs 2377703 Specdb::MsMs 2377704 Specdb::MsMs 2561835 Specdb::MsMs 2561836 Specdb::MsMs 2561837 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 FDB023362 79311 87909