1.0 2011-09-21 00:18:30 UTC 2025-11-19 02:42:22 UTC FDB022724 3-Methylxanthine 3-Methylxanthine is a caffeine and a theophylline metabolite. (PMID 16870158, 16678550) CYP1A2 probably plays a major role in theophylline 8-hydroxylation at a therapeutic concentration after the full development of CYP1A2 activity in children (after 3 years old). (PMID 9890610) [HMDB] 2-oxo-3-Methylhypoxanthine 2,6-Dihydroxy-3-methylpurine 3 MX 3-Methyl Xanthine 3-Methyl-3,7(9)-dihydro-purine-2,6-dione 3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione 3-Methyl-3,9-dihydro-purine-2,6-dione 3,9-dihydro-3-Methyl-1H-purine-2,6-dione Purine analog C6H6N4O2 166.1374 166.049075456 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 3-methylxanthine 1076-22-8 CN1C2=C(NC=N2)C(=O)NC1=O InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) GMSNIKWWOQHZGF-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 Alkaloids and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydroxypyrimidines Imidazoles Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Purinones Pyrimidones Alkaloid or derivatives Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Hydroxypyrimidine Imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Purinone Pyrimidine Pyrimidone Xanthine 3-methylxanthine Purine alkaloids a small molecule Liquid logp -0.46 ALOGPS logs -1.12 ALOGPS solubility 1.27e+01 g/l ALOGPS logp -0.99 ChemAxon pka_strongest_acidic 7.86 ChemAxon pka_strongest_basic -0.76 ChemAxon iupac 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione ChemAxon average_mass 166.1374 ChemAxon mono_mass 166.049075456 ChemAxon smiles CN1C2=C(NC=N2)C(=O)NC1=O ChemAxon formula C6H6N4O2 ChemAxon inchi InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) ChemAxon inchikey GMSNIKWWOQHZGF-UHFFFAOYSA-N ChemAxon polar_surface_area 78.09 ChemAxon refractivity 40.04 ChemAxon polarizability 14.75 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1720 Specdb::CMs 21808 Specdb::CMs 166600 Specdb::MsIr 12 Specdb::MsIr 55 Specdb::MsIr 76 Specdb::MsIr 1438 Specdb::MsIr 1439 Specdb::MsIr 1440 Specdb::NmrOneD 1780 Specdb::NmrOneD 148500 Specdb::NmrOneD 148501 Specdb::NmrOneD 148502 Specdb::NmrOneD 148503 Specdb::NmrOneD 148504 Specdb::NmrOneD 148505 Specdb::NmrOneD 148506 Specdb::NmrOneD 148507 Specdb::NmrOneD 148508 Specdb::NmrOneD 148509 Specdb::NmrOneD 148510 Specdb::NmrOneD 148511 Specdb::NmrOneD 148512 Specdb::NmrOneD 148513 Specdb::NmrOneD 148514 Specdb::NmrOneD 148515 Specdb::NmrOneD 148516 Specdb::NmrOneD 148517 Specdb::NmrOneD 148518 Specdb::NmrOneD 148519 Specdb::NmrOneD 166372 Specdb::NmrOneD 166419 Specdb::NmrOneD 166576 Specdb::MsMs 1786 Specdb::MsMs 1787 Specdb::MsMs 1788 Specdb::MsMs 5549 Specdb::MsMs 5550 Specdb::MsMs 10310 Specdb::MsMs 10311 Specdb::MsMs 10312 Specdb::MsMs 16982 Specdb::MsMs 16983 Specdb::MsMs 16984 Specdb::MsMs 439253 Specdb::MsMs 448193 Specdb::MsMs 2236166 Specdb::MsMs 2237201 Specdb::MsMs 2238332 Specdb::MsMs 2239264 Specdb::MsMs 2240448 Specdb::MsMs 2241244 Specdb::MsMs 2243364 Specdb::MsMs 2842434 Specdb::MsMs 2842435 Specdb::MsMs 2842436 Specdb::MsMs 2866440 Specdb::MsMs 2866441 HMDB01886 #<Reference:0x000055ce2f65c4f0> #<Reference:0x000055ce2f65c298> #<Reference:0x000055ce2f65c068> #<Reference:0x000055ce2f6334d8> #<Reference:0x000055ce2f6328d0> #<Reference:0x000055ce2f6326a0> #<Reference:0x000055ce2f6320b0> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823