Cocarboxylase tetrahydrateProduct ingredient for Cocarboxylase
- Name
- Cocarboxylase tetrahydrate
- Drug Entry
- Cocarboxylase
The coenzyme form of Vitamin B1 present in many animal tissues. It is a required intermediate in the pyruvate dehydrogenase complex and the ketoglutarate dehydrogenase complex.
- Accession Number
- DBSALT003002
- Structure
Structure for Cocarboxylase tetrahydrate (DBSALT003002)
- Synonyms
- Thiamine diphosphate free ester tetrahydrate
- UNII
- 749XRF8JS6
- CAS Number
- 68684-55-9
- Weight
- Average: 496.36
Monoisotopic: 496.079402843 - Chemical Formula
- C12H26N4O11P2S
- InChI Key
- KLOLNRGPRQYTIW-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18N4O7P2S.4H2O/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);4*1H2
- IUPAC Name
- 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium tetrahydrate
- SMILES
- O.O.O.O.CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N
- External Links
- ChemSpider
- 23498795
- Predicted Properties
Property Value Source Water Solubility 0.372 mg/mL ALOGPS logP -1.2 ALOGPS logP -5.9 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) 6.48 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 171.8 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 94.02 m3·mol-1 Chemaxon Polarizability 36.67 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon