1.0 2016-10-03 18:35:53 UTC 2020-04-22 15:49:35 UTC BMDB0012310 BMDB12310 2-Methyl-1-hydroxybutyl-ThPP 2-Methyl-1-hydroxybutyl-TPP C17H29N4O8P2S 511.447 511.118132638 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(2S)-1-hydroxy-2-methylbutyl]-4-methyl-1,3-thiazol-3-ium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(2S)-1-hydroxy-2-methylbutyl]-4-methyl-1,3-thiazol-3-ium CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1 InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1 CUBSXOWPMAOFDG-MYHCZTBNSA-O 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. Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamine phosphates 2,4,5-trisubstituted thiazoles Aminopyrimidines and derivatives Aromatic alcohols Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Organic cations Organic oxides Organic pyrophosphates Organopnictogen compounds Primary amines Secondary alcohols 2,4,5-trisubstituted 1,3-thiazole Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic alcohol Aromatic heteromonocyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidolactam Monoalkyl phosphate Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoric acid ester Primary amine Secondary alcohol Thiamine-phosphate Thiazole Aromatic heteromonocyclic compounds thiamine phosphate Solid logp -0.18 ALOGPS logs -3.87 ALOGPS logp -5.6 ChemAxon pka_strongest_acidic 1.78 ChemAxon pka_strongest_basic 5.53 ChemAxon iupac 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(2S)-1-hydroxy-2-methylbutyl]-4-methyl-1,3-thiazol-3-ium ChemAxon average_mass 511.447 ChemAxon mono_mass 511.118132638 ChemAxon smiles CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1 ChemAxon formula C17H29N4O8P2S ChemAxon inchi InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1 ChemAxon inchikey CUBSXOWPMAOFDG-MYHCZTBNSA-O ChemAxon polar_surface_area 189.2 ChemAxon refractivity 130.18 ChemAxon polarizability 48.11 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 296728 Specdb::MsMs 296729 Specdb::MsMs 296730 Specdb::MsMs 2410630 Specdb::MsMs 2410631 Specdb::MsMs 2410632 Specdb::CMs 13925 Specdb::CMs 39912 Specdb::NmrOneD 97278 Specdb::NmrOneD 97279 Specdb::NmrOneD 97280 Specdb::NmrOneD 97281 Specdb::NmrOneD 97282 Specdb::NmrOneD 97283 Specdb::NmrOneD 97284 Specdb::NmrOneD 97285 Specdb::NmrOneD 97286 Specdb::NmrOneD 97287 Specdb::NmrOneD 97288 Specdb::NmrOneD 97289 Specdb::NmrOneD 97290 Specdb::NmrOneD 97291 Specdb::NmrOneD 97292 Specdb::NmrOneD 97293 Specdb::NmrOneD 97294 Specdb::NmrOneD 97295 Specdb::NmrOneD 97296 Specdb::NmrOneD 97297 FDB028932 35031876 C15978 80223 23724627