1.0 2010-04-08 22:11:46 UTC 2019-11-26 03:11:26 UTC FDB015318 1,3,9-Trimethyluric acid Present in roasted coffee beans and instant coffee, but not green coffee beans. 1,3,9-Trimethyluric acid is found in coffee and coffee products. 1,3,9-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione 1,3,9-Trimethyluric acid 7,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione 8-Oxocaffeine C8H10N4O3 210.19 210.075290206 1,3,9-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 1,3,9-trimethyl-7H-purine-2,6,8-trione 7464-93-9 CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14) CWENCZHQIWXCCA-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. Xanthines Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Aromatic heteropolycyclic compounds 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 logp -0.46 ALOGPS logs -0.86 ALOGPS solubility 2.90e+01 g/l ALOGPS melting_point Mp 335° dec. logp -0.87 ChemAxon pka_strongest_acidic 7.78 ChemAxon pka_strongest_basic -5.6 ChemAxon iupac 1,3,9-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione ChemAxon average_mass 210.19 ChemAxon mono_mass 210.075290206 ChemAxon smiles CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O ChemAxon formula C8H10N4O3 ChemAxon inchi InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14) ChemAxon inchikey CWENCZHQIWXCCA-UHFFFAOYSA-N ChemAxon polar_surface_area 72.96 ChemAxon refractivity 60.32 ChemAxon polarizability 19.76 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 77232 Specdb::MsMs 77233 Specdb::MsMs 77234 Specdb::MsMs 137310 Specdb::MsMs 137311 Specdb::MsMs 137312 Specdb::MsMs 2421696 Specdb::MsMs 2421697 Specdb::MsMs 2421698 Specdb::MsMs 2513348 Specdb::MsMs 2513349 Specdb::MsMs 2513350 Specdb::NmrOneD 136190 Specdb::NmrOneD 136191 Specdb::NmrOneD 136192 Specdb::NmrOneD 136193 Specdb::NmrOneD 136194 Specdb::NmrOneD 136195 Specdb::NmrOneD 136196 Specdb::NmrOneD 136197 Specdb::NmrOneD 136198 Specdb::NmrOneD 136199 Specdb::NmrOneD 136200 Specdb::NmrOneD 136201 Specdb::NmrOneD 136202 Specdb::NmrOneD 136203 Specdb::NmrOneD 136204 Specdb::NmrOneD 136205 Specdb::NmrOneD 136206 Specdb::NmrOneD 136207 Specdb::NmrOneD 136208 Specdb::NmrOneD 136209 Specdb::MsIr 7261 Specdb::MsIr 7262 Specdb::MsIr 7263 Specdb::CMs 25386 Specdb::CMs 133178 Specdb::CMs 140912 HMDB36431 #<Reference:0x000055ce3270c640> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390