1.0 2016-09-30 22:48:37 UTC 2020-05-11 20:22:48 UTC BMDB0001886 BMDB01886 3-Methylxanthine 2-oxo-3-Methylhypoxanthine 3 MX 3,9-Dihydro-3-methyl-1H-purine-2,6-dione 3-Methyl-3,7(9)-dihydro-purine-2,6-dione 3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione 3-Methylxanthine, methyl-(13)C-labeled 3-Methylxanthine, monopotassium salt 3-Methylxanthine, monosodium salt 2,6-Dihydroxy-3-methylpurine 3-Methyl xanthine 3-Methyl-3,9-dihydro-purine-2,6-dione Purine analog 3-Methylxanthine 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. Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 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 Aromatic heteropolycyclic compounds 3-methylxanthine Purine alkaloids a small molecule Solid melting_point > 300 °C logp -0.5 GASPARI,F & BONATI,M (1987) logp -0.46 ALOGPS logs -1.12 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 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::NmrTwoD 1720 Specdb::CMs 21808 Specdb::CMs 166600 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 Specdb::MsIr 12 Specdb::MsIr 55 Specdb::MsIr 76 Specdb::MsIr 1438 Specdb::MsIr 1439 Specdb::MsIr 1440 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 FDB022724 63805 C16357 70639 C00043196 62207 RXN-11546 Xanthine 2820