2.0 2012-10-10 12:15:36 -0600 2015-08-05 16:22:04 -0600 ECMDB23090 M2MDB003480 4-amino-5-phosphonooxymethyl-2-methylpyrimidine An aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively 4-amino-5-Phosphomethyl-2-methylpyrimidine C6H10N3O4P 219.1351 219.040892335 [(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methoxy]phosphonic acid (4-imino-2-methyl-3H-pyrimidin-5-yl)methoxyphosphonic acid CC1=NC=C(COP(O)(O)=O)C(=N)N1 InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12) PKYFHKIYHBRTPI-UHFFFAOYSA-N logp -1.06 ALOGPS logs -2.46 ALOGPS solubility 7.57e-01 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 1.62 ChemAxon pka_strongest_basic 7.59 ChemAxon iupac [(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methoxy]phosphonic acid ChemAxon average_mass 219.1351 ChemAxon mono_mass 219.040892335 ChemAxon smiles CC1=NC=C(COP(O)(O)=O)C(=N)N1 ChemAxon formula C6H10N3O4P ChemAxon inchi InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12) ChemAxon inchikey PKYFHKIYHBRTPI-UHFFFAOYSA-N ChemAxon polar_surface_area 115 ChemAxon refractivity 58.83 ChemAxon polarizability 18.83 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Thiamine metabolism ec00730 Metabolic pathways eco01100 Specdb::CMs 3425 Specdb::CMs 126720 Specdb::NmrOneD 182141 Specdb::NmrOneD 182142 Specdb::NmrOneD 182143 Specdb::NmrOneD 182144 Specdb::NmrOneD 182145 Specdb::NmrOneD 182146 Specdb::NmrOneD 182147 Specdb::NmrOneD 182148 Specdb::NmrOneD 182149 Specdb::NmrOneD 182150 Specdb::NmrOneD 182151 Specdb::NmrOneD 182152 Specdb::NmrOneD 182153 Specdb::NmrOneD 182154 Specdb::NmrOneD 182155 Specdb::NmrOneD 182156 Specdb::NmrOneD 182157 Specdb::NmrOneD 182158 Specdb::NmrOneD 182159 Specdb::NmrOneD 182160 Specdb::MsMs 24902 Specdb::MsMs 24903 Specdb::MsMs 24904 Specdb::MsMs 31460 Specdb::MsMs 31461 Specdb::MsMs 31462 Specdb::MsMs 3391456 Specdb::MsMs 3391457 Specdb::MsMs 3391458 Specdb::MsMs 3391459 Specdb::MsMs 3391460 Specdb::MsMs 3391461 C04556 MP5 4-Amino-5-hydroxymethyl-2-methylpyrimidine + Adenosine triphosphate <> 4-Amino-2-methyl-5-phosphomethylpyrimidine + ADP + Hydrogen ion + 4-amino-5-phosphonooxymethyl-2-methylpyrimidine R03471 OHMETPYRKIN-RXN 4 4-Amino-5-hydroxymethyl-2-methylpyrimidine + Adenosine triphosphate <>4 4-Amino-2-methyl-5-phosphomethylpyrimidine + ADP + Hydrogen ion +4 4-amino-5-phosphonooxymethyl-2-methylpyrimidine 4 4-Amino-5-hydroxymethyl-2-methylpyrimidine + Adenosine triphosphate <>4 4-Amino-2-methyl-5-phosphomethylpyrimidine + ADP + Hydrogen ion +4 4-amino-5-phosphonooxymethyl-2-methylpyrimidine