Cocarboxylase chlorideProduct ingredient for Cocarboxylase
- Name
- Cocarboxylase chloride
- 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
- DBSALT002497
- Structure
Structure for Cocarboxylase chloride (DBSALT002497)
- Synonyms
- Cocarboxylase hydrochloride / Thiamine pyrophosphate chloride / Thiamine pyrophosphate hydrochloride
- UNII
- XMK8K8EVIU
- CAS Number
- 154-87-0
- Weight
- Average: 460.767
Monoisotopic: 460.013820403 - Chemical Formula
- C12H19ClN4O7P2S
- InChI Key
- YXVCLPJQTZXJLH-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18N4O7P2S.ClH/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);1H
- IUPAC Name
- 3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-5-{2-[(phosphono phosphonato)oxy]ethyl}-1,3-thiazol-3-ium hydrochloride
- SMILES
- Cl.CC1=C(CCOP([O-])(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)NC1=N
- External Links
- ChemSpider
- 8715
- ChEBI
- 18290
- ChEMBL
- CHEMBL2104121
- Predicted Properties
Property Value Source Water Solubility 0.168 mg/mL ALOGPS logP -1.2 ALOGPS logP -6.8 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) 13.66 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 168.24 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 102.8 m3·mol-1 Chemaxon Polarizability 36.43 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