1.0 2026-09-21 22:35:03 UTC 2026-09-21 22:35:03 UTC FDB117202 Pyrophosphate, thiamine [2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate C12H18N4O7P2S 424.306 424.037142664 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium thiamin diphosphate CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21) AYEKOFBPNLCAJY-UHFFFAOYSA-N belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. Thiamine phosphates Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aromatic heteromonocyclic compounds 4,5-disubstituted thiazoles Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Organic oxides Organic pyrophosphates Organic zwitterions Organooxygen compounds Organopnictogen compounds Primary amines 4,5-disubstituted 1,3-thiazole Alkyl phosphate Amine Aminopyrimidine Aromatic heteromonocyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidolactam Monoalkyl phosphate Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoric acid ester Primary amine Thiamine-phosphate Thiazole thiamine phosphate logp -1.21 ALOGPS logs -3.11 ALOGPS solubility 3.72e-01 g/l ALOGPS logp -5.8 ChemAxon pka_strongest_acidic 1.78 ChemAxon pka_strongest_basic 5.53 ChemAxon iupac 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium ChemAxon average_mass 424.306 ChemAxon mono_mass 424.037142664 ChemAxon smiles CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N ChemAxon formula C12H18N4O7P2S ChemAxon inchi InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21) ChemAxon inchikey AYEKOFBPNLCAJY-UHFFFAOYSA-N ChemAxon polar_surface_area 171.8 ChemAxon refractivity 94.02 ChemAxon polarizability 35.85 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 35934 Specdb::MsMs 180111 Specdb::MsMs 180112 Specdb::MsMs 180113 Specdb::MsMs 182445 Specdb::MsMs 182446 Specdb::MsMs 182447 Specdb::MsMs 440111 Specdb::NmrOneD 291855 Specdb::NmrOneD 291856 Specdb::NmrOneD 291857 Specdb::NmrOneD 291858 Specdb::NmrOneD 291859 Specdb::NmrOneD 291860 Specdb::NmrOneD 291861 Specdb::NmrOneD 291862 Specdb::NmrOneD 291863 Specdb::NmrOneD 291864 Specdb::NmrOneD 291865 Specdb::NmrOneD 291866 Specdb::NmrOneD 291867 Specdb::NmrOneD 291868 Specdb::NmrOneD 291869 Specdb::NmrOneD 291870 Specdb::NmrOneD 291871 Specdb::NmrOneD 291872 Specdb::NmrOneD 291873 Specdb::NmrOneD 291874