1.0 2016-09-30 23:06:32 UTC 2020-04-22 15:12:53 UTC BMDB0003904 BMDB03904 2-(a-Hydroxyethyl)thiamine diphosphate 2-(alpha-Hydroxyethyl)thiamine diphosphate 2-Hydroxyethyl-THPP 2-(a-Hydroxyethyl)thiamine diphosphoric acid 2-(alpha-Hydroxyethyl)thiamine diphosphoric acid 2-(Α-hydroxyethyl)thiamine diphosphate 2-(Α-hydroxyethyl)thiamine diphosphoric acid 3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)- P,p'-dioxide 3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-(2-hydroxyethyl)-4-methyl- 5-(trihydrogen pyrophosphate) (8ci) Thiazolium C14H23N4O8P2S 469.367 469.071182446 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium 2-Hydroxyethyl-ThPP 10055-47-7 CC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1 InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1 RRUVJGASJONMDY-UHFFFAOYSA-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 1,3-thiazolium cation thiamine phosphate Solid logp 0.401 logp -0.67 ALOGPS logs -3.75 ALOGPS logp -6.9 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-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium ChemAxon average_mass 469.367 ChemAxon mono_mass 469.071182446 ChemAxon smiles CC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1 ChemAxon formula C14H23N4O8P2S ChemAxon inchi InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1 ChemAxon inchikey RRUVJGASJONMDY-UHFFFAOYSA-O ChemAxon polar_surface_area 189.2 ChemAxon refractivity 116.58 ChemAxon polarizability 42.31 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 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::CMs 23889 Specdb::CMs 38672 Specdb::CMs 155210 Specdb::MsMs 182604 Specdb::MsMs 182605 Specdb::MsMs 182606 Specdb::MsMs 182952 Specdb::MsMs 182953 Specdb::MsMs 182954 Specdb::MsMs 2766404 Specdb::MsMs 2766405 Specdb::MsMs 2766406 Specdb::NmrOneD 34882 Specdb::NmrOneD 34883 Specdb::NmrOneD 34884 Specdb::NmrOneD 34885 Specdb::NmrOneD 34886 Specdb::NmrOneD 34887 Specdb::NmrOneD 34888 Specdb::NmrOneD 34889 Specdb::NmrOneD 34890 Specdb::NmrOneD 34891 Specdb::NmrOneD 34892 Specdb::NmrOneD 34893 Specdb::NmrOneD 34894 Specdb::NmrOneD 34895 Specdb::NmrOneD 34896 Specdb::NmrOneD 34897 Specdb::NmrOneD 34898 Specdb::NmrOneD 34899 Specdb::NmrOneD 34900 Specdb::NmrOneD 34901 FDB023246 389468 440568 C05125 978