1.0 2016-09-30 22:48:13 UTC 2020-05-11 20:22:43 UTC BMDB0001857 BMDB01857 1,3-Dimethyluric acid Oxytheophylline 1,3-Dimethylate 1,3-Dimethylic acid 1,3-Dimethylurate C7H8N4O3 196.1634 196.059640142 1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 1,3-dimethyluric acid 944-73-0 CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-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 Imidazoles Lactams 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 Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Purinone Pyrimidine Pyrimidone Urea Vinylogous amide Xanthine Aromatic heteropolycyclic compounds oxopurine Solid melting_point 408 - 410 °C water_solubility 0.52 mg/mL at 18 °C logp -0.52 GASPARI,F & BONATI,M (1987) logp -0.74 ALOGPS logs -1.35 ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 7.74 ChemAxon pka_strongest_basic -5.9 ChemAxon iupac 1,3-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 CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O ChemAxon formula C7H8N4O3 ChemAxon inchi InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) ChemAxon inchikey OTSBKHHWSQYEHK-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::MsIr 1375 Specdb::MsIr 1376 Specdb::MsIr 1377 Specdb::NmrTwoD 1699 Specdb::CMs 16475 Specdb::CMs 137513 Specdb::CMs 145247 Specdb::NmrOneD 1759 Specdb::NmrOneD 102598 Specdb::NmrOneD 102599 Specdb::NmrOneD 102600 Specdb::NmrOneD 102601 Specdb::NmrOneD 102602 Specdb::NmrOneD 102603 Specdb::NmrOneD 102604 Specdb::NmrOneD 102605 Specdb::NmrOneD 102606 Specdb::NmrOneD 102607 Specdb::NmrOneD 102608 Specdb::NmrOneD 102609 Specdb::NmrOneD 102610 Specdb::NmrOneD 102611 Specdb::NmrOneD 102612 Specdb::NmrOneD 102613 Specdb::NmrOneD 102614 Specdb::NmrOneD 102615 Specdb::NmrOneD 102616 Specdb::NmrOneD 102617 Specdb::MsMs 1726 Specdb::MsMs 1727 Specdb::MsMs 1728 Specdb::MsMs 302404 Specdb::MsMs 302405 Specdb::MsMs 302406 Specdb::MsMs 345130 Specdb::MsMs 345131 Specdb::MsMs 345132 Specdb::MsMs 2226415 Specdb::MsMs 2228319 Specdb::MsMs 2228815 Specdb::MsMs 2230611 Specdb::MsMs 2231140 Specdb::MsMs 2233078 Specdb::MsMs 2233456 Specdb::MsMs 2235461 Specdb::MsMs 2237861 Specdb::MsMs 2239728 Specdb::MsMs 2244049 Specdb::MsMs 2246058 Specdb::MsMs 2246131 Specdb::MsMs 2248140 Specdb::MsMs 2248260 Specdb::MsMs 2250132 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 FDB022712 63527 C00052097 70346 68447 CPD-14118 2822 Taylor, Edward C.; Sowinski, Frank. Reaction of 6-amino- and 6-hydrazinopyrimidines with diethyl azodicarboxylate. New method for C-5 functionalization of pyrimidines. Journal of Organic Chemistry (1974), 39(7), 907-10.