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Basic Information

Molecular Structure:
CAS No.:	85-61-0
Name:	Coenzyme A
Article Data:	31

Formula:	C₂₁H₃₆N₇O₁₆P₃S
Molecular Weight:	767.541
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;
EINECS:	201-619-0
Density:	1.962 g/cm³
Melting Point:	-5oC
Boiling Point:	146 - 147
Appearance:	yellowish lyophilisate
Safety:	24/25
PSA:	414.79000
LogP:	-0.30230

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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