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| CAS No.: | 85-61-0 |
|---|---|
| Name: | Coenzyme A |
| Molecular Structure: | |
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| 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.
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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