1.0 2016-10-03 18:12:49 UTC 2020-05-11 20:25:31 UTC BMDB0010738 BMDB10738 1-Methylxanthine 1-Methylxanthine 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. 1-Methylxanthine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methylxanthine exists in all living organisms, ranging from bacteria to humans. 1-Methylxanthine participates in a number of enzymatic reactions, within cattle. In particular, 1-Methylxanthine and formaldehyde can be biosynthesized from theophylline; which is mediated by the enzyme cytochrome P450 1A2. In addition, 1-Methylxanthine can be converted into 1-methyluric acid through its interaction with the enzyme xanthine dehydrogenase/oxidase. In cattle, 1-methylxanthine is involved in the metabolic pathway called the caffeine metabolism pathway. C6H6N4O2 166.1374 166.049075456 2-hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one 1-methylxanthine 6136-37-4 CN1C(=O)NC2=C(NC=N2)C1=O InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) MVOYJPOZRLFTCP-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 1-methylxanthine Purine alkaloids a small molecule Solid logp -0.46 ALOGPS logs -1.15 ALOGPS logp -0.4 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic 1.67 ChemAxon iupac 2-hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one ChemAxon average_mass 166.1374 ChemAxon mono_mass 166.049075456 ChemAxon smiles CN1C(=O)NC2=C(NC=N2)C1=O ChemAxon formula C6H6N4O2 ChemAxon inchi InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) ChemAxon inchikey MVOYJPOZRLFTCP-UHFFFAOYSA-N ChemAxon polar_surface_area 81.58 ChemAxon refractivity 41.26 ChemAxon polarizability 14.92 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 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 Caffeine Metabolism SMP0087186 Specdb::CMs 20253 Specdb::CMs 136621 Specdb::CMs 144355 Specdb::MsIr 2489 Specdb::MsIr 2490 Specdb::MsIr 2491 Specdb::MsMs 13037 Specdb::MsMs 13038 Specdb::MsMs 13039 Specdb::MsMs 19709 Specdb::MsMs 19710 Specdb::MsMs 19711 Specdb::MsMs 1470903 Specdb::MsMs 1476556 Specdb::MsMs 1476557 Specdb::MsMs 1476558 Specdb::MsMs 1476559 Specdb::MsMs 1476560 Specdb::MsMs 1476561 Specdb::MsMs 1476562 Specdb::MsMs 1476563 Specdb::MsMs 1476564 Specdb::MsMs 1476565 Specdb::MsMs 1476566 Specdb::MsMs 1476567 Specdb::MsMs 1476568 Specdb::MsMs 1476569 Specdb::MsMs 1476570 Specdb::MsMs 1476571 Specdb::MsMs 1476572 Specdb::MsMs 1476573 Specdb::NmrOneD 92612 Specdb::NmrOneD 92613 Specdb::NmrOneD 92614 Specdb::NmrOneD 92615 Specdb::NmrOneD 92616 Specdb::NmrOneD 92617 Specdb::NmrOneD 92618 Specdb::NmrOneD 92619 Specdb::NmrOneD 92620 Specdb::NmrOneD 92621 Specdb::NmrOneD 92622 Specdb::NmrOneD 92623 Specdb::NmrOneD 92624 Specdb::NmrOneD 92625 Specdb::NmrOneD 92626 Specdb::NmrOneD 92627 Specdb::NmrOneD 92628 Specdb::NmrOneD 92629 Specdb::NmrOneD 92630 Specdb::NmrOneD 92631 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 FDB027885 72464 80220 C16358 68444 Xanthine CPD-9025