1.0 2016-09-30 22:19:24 UTC 2020-05-21 16:29:01 UTC BMDB0000079 BMDB00079 Dihydrothymine Dihydrothymine belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). Dihydrothymine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydrothymine exists in all living organisms, ranging from bacteria to humans. Dihydrothymine is a potentially toxic compound. 5,6-Dihydro-5-methyluracil 5-Methyl-5,6-dihydrouracil 5,6-Dihydrothymine 5-Methyl-hydrouracil 5-Methyldihydropyrimidine-2,4(1H,3H)-dione dihydro-5-Methyl-2,4(1H,3H)-pyrimidinedione 5-Methyldihydrouracil 5,6-Dihydrothymine, (S)-isomer C5H8N2O2 128.1292 128.05857751 5-methyl-1,3-diazinane-2,4-dione dihydrothymine 696-04-8 CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) NBAKTGXDIBVZOO-UHFFFAOYSA-N belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds 5,6-dihydropyrimidine Aliphatic heteromonocyclic compound Azacycle Hydrocarbon derivative Hydropyrimidine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Aliphatic heteromonocyclic compounds a base derivative a pyrimidine-related compound pyrimidone Solid logp -0.80 ALOGPS logs -0.84 ALOGPS logp -0.67 ChemAxon pka_strongest_acidic 11.7 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 5-methyl-1,3-diazinane-2,4-dione ChemAxon average_mass 128.1292 ChemAxon mono_mass 128.05857751 ChemAxon smiles CC1CNC(=O)NC1=O ChemAxon formula C5H8N2O2 ChemAxon inchi InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) ChemAxon inchikey NBAKTGXDIBVZOO-UHFFFAOYSA-N ChemAxon polar_surface_area 58.2 ChemAxon refractivity 30.32 ChemAxon polarizability 12.03 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Pyrimidine Metabolism SMP0087247 Specdb::NmrOneD 1073 Specdb::NmrOneD 2588 Specdb::NmrOneD 3283 Specdb::EiMs 272 Specdb::NmrTwoD 1131 Specdb::CMs 1166 Specdb::CMs 1172 Specdb::CMs 17649 Specdb::CMs 30987 Specdb::CMs 30988 Specdb::MsMs 129 Specdb::MsMs 130 Specdb::MsMs 131 Specdb::MsMs 305056 Specdb::MsMs 305057 Specdb::MsMs 305058 Specdb::MsMs 348397 Specdb::MsMs 348398 Specdb::MsMs 348399 Specdb::MsMs 3608224 Specdb::MsMs 3608225 Specdb::MsMs 3608226 Specdb::MsMs 3608227 Specdb::MsMs 3608228 Specdb::MsMs 3608229 Milk Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 Prostate Tissue 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 C00906 FDB030555 84456 C00052265 27468 Yamane, Tetsuo; Wyluda, Benjamin J.; Shulman, Robert G. Dihydrothymine from ultraviolet-irradiated DNA. Proceedings of the National Academy of Sciences of the United States of America (1967), 58(2), 439-42. Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 BMDBP00689 Dihydropyrimidine dehydrogenase [NADP(+)] Q28007 DPYD Enzyme BMDBP03183 Dihydropyrimidinase-related protein 2 O02675 DPYSL2 Enzyme