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Coenzyme A

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Name

Coenzyme A

EINECS 201-619-0
CAS No. 85-61-0 Density 1.962 g/cm3
PSA 414.79000 LogP -0.30230
Solubility N/A Melting Point -5oC
Formula C21H36N7O16P3S Boiling Point 146 - 147
Molecular Weight 767.541 Flash Point N/A
Transport Information N/A Appearance yellowish lyophilisate
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 85-61-0 (Coenzyme A) Hazard Symbols N/A
Synonyms

Adenosine5'-(trihydrogen diphosphate) 3'-(dihydrogen phosphate)P'-[(R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]ester;Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]ester, (R)-;Aluzime;CoA-SH;Coalip;Coenzyme ASH;D-Coenzyme A;Lucina;Reduced CoA;Thiol-CoA;

Article Data 31

Coenzyme A Specification

This chemical is called Coenzyme A, and its CAS registry number is 85-61-0. With the molecular formula of C21H36N7O16P3S, its product categories are Biochemicals; Coenzymes and Vitamins; Biochemical Reagents. It is a coenzyme. Generally, this chemical is used for curing fatty liver, hepatitis, hepatic coma, coronary artery disease, myocardial infarction, nephrotic syndrome, uremia, neonatal hypoxia, such as diabetes and acidosis.

Other characteristics of the Coenzyme A can be summarised as followings: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 23; (7)#H bond donors: 10; (8)#Freely Rotating Bonds: 21; (9)Polar Surface Area: 414.79 Å2; (10)Index of Refraction: 1.737; (11)Molar Refractivity: 157.202 cm3; (12)Molar Volume: 391.155 cm3; (13)Polarizability: 62.32×10-24cm3; (14)Surface Tension: 102.482 dyne/cm; (15)Density: 1.962 g/cm3.

Uses of this chemical: The Coenzyme A could react with 1-bromo-pentadecan-2-one, and obtain the S-(2-oxopentadecyl)-coenzyme A. This reaction needs the reagents of dithiotreitol, Na2CO3, and the solvent of H2O, 2-methyl-propan-2-ol. The yield is 71 %. In addition, this reaction should be taken for 6 hours at the ambient temperature.

You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
2.InChI: InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
3.InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHBK

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