1.0 2016-09-30 23:09:15 UTC 2020-04-22 15:13:44 UTC BMDB0004328 BMDB04328 Temurin Ba 2750 TeaCrine Temorine Tetramethyl uric acid Tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione Tetramethyluric acid Theacrine Tetramethyl urate Tetramethylate Tetramethylic acid 1,3,7,9-Tetramethyluric acid 1379-Tetramethyluric acid 1379-Tetramethylate 1379-Tetramethylic acid 1,3,7, 9-Tetramethyluric acid 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione 1,3,7,9-Tetramethylate 1,3,7,9-Tetramethylic acid C9H12N4O3 224.2166 224.09094027 tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione tetramethyluric acid 2309-49-1 CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 QGDOQULISIQFHQ-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 a small molecule Solid water_solubility 25 mg/mL at 20 °C logp -0.15 ALOGPS logs -0.59 ALOGPS logp -0.65 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione ChemAxon average_mass 224.2166 ChemAxon mono_mass 224.09094027 ChemAxon smiles CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O ChemAxon formula C9H12N4O3 ChemAxon inchi InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 ChemAxon inchikey QGDOQULISIQFHQ-UHFFFAOYSA-N ChemAxon polar_surface_area 64.17 ChemAxon refractivity 65.22 ChemAxon polarizability 21.82 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 0 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 15654 Specdb::CMs 170744 Specdb::MsMs 80757 Specdb::MsMs 80758 Specdb::MsMs 80759 Specdb::MsMs 141708 Specdb::MsMs 141709 Specdb::MsMs 141710 Specdb::MsMs 2738740 Specdb::MsMs 2738741 Specdb::MsMs 2738742 Specdb::MsMs 2969675 Specdb::MsMs 2969676 Specdb::MsMs 2969677 Specdb::NmrOneD 48142 Specdb::NmrOneD 48143 Specdb::NmrOneD 48144 Specdb::NmrOneD 48145 Specdb::NmrOneD 48146 Specdb::NmrOneD 48147 Specdb::NmrOneD 48148 Specdb::NmrOneD 48149 Specdb::NmrOneD 48150 Specdb::NmrOneD 48151 Specdb::NmrOneD 48152 Specdb::NmrOneD 48153 Specdb::NmrOneD 48154 Specdb::NmrOneD 48155 Specdb::NmrOneD 48156 Specdb::NmrOneD 48157 Specdb::NmrOneD 48158 Specdb::NmrOneD 48159 Specdb::NmrOneD 48160 Specdb::NmrOneD 48161 FDB015351 67862 75324 C00034312 139388 CPD-12505 Theacrine