3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A
TL;DR: 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A (CAS 78901-91-4) is a chemical compound with molecular formula C27H46N7O19P3S and molecular weight 897.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methylpentanoic acid
Also Known As: Hmcb-coa, 3-Hydroxy-3-methyl-4-carboxybutyl-coa, Coenzyme A, 3-hydroxy-3-methyl-4-carboxybutyl-, 3-Hydroxy-3-methyl-4-carboxybutyl-coenzyme A, Hmcb-CoA; (Acyl-CoA); [M+H]+;
| Molecular Formula | C27H46N7O19P3S |
|---|---|
| Molecular Weight | 897.18 g/mol |
| LogP | -6.0 |
| Topological Polar Surface Area | 429.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Exact Mass | 897.1782 |
| Heavy Atoms | 57 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 78901-91-4 |
|---|---|
| SMILES | C[C@](CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)(CC(=O)O)O |
| InChIKey | WJVWFKKGYOZUEZ-PQMUVBQJSA-N |
Product Overview
3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A (CAS 78901-91-4), with molecular formula C27H46N7O19P3S and molecular weight 897.18 g/mol. IUPAC: (3R)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methylpentanoic acid.
Chemical Property Profile of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A
Property Insights of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A
The XLogP value of -6.0 indicates that 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 429.0 Ų indicates high polarity, suggesting 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A has 11 hydrogen bond donor(s) and 24 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A?
The CAS number of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A is 78901-91-4.
What is the molecular formula of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A?
The molecular formula of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A is C27H46N7O19P3S.
What is the molecular weight of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A?
The molecular weight of 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A is 897.18 g/mol.
Where can I buy 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A?
You can request a quote for 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for 3-hydroxy-3-methyl-4-carboxybutyl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.