Coenzyme A, S-hexanoate supplier

Name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
EINECS
CAS No. 5060-32-2
Article Data12
CAS DataBase
Density 1.76 g/cm³
Solubility
Melting Point
Formula C₂₇H₄₆N₇O₁₇P₃S
Boiling Point
Molecular Weight 865.686
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Coenzyme A,hexanoate (6CI);Hexanethioic acid, S-ester with coenzyme A (8CI);Caproyl coenzymeA;Caproyl-CoA;Hexanoyl-CoA;Hexanoyl-coenzyme A;n-Hexanoyl-CoA;
PSA 418.36000
LogP 1.60800

Coenzyme A, S-hexanoate Specification

This chemical is called Coenzyme A, S-hexanoate, and its systematic name is Hexanoyl-coenzyme A. With the molecular formula of C₂₇H₄₆N₇O₁₇P₃S, its molecular weight is 865.68. The CAS registry number of this chemical is 5060-32-2.

Other characteristics of the Coenzyme A, S-hexanoate can be summarised as followings: (1)ACD/LogP: -1.77; (2)# of Rule of 5 Violations: 3; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 24; (8)#H bond donors: 10; (9)#Freely Rotating Bonds: 26; (10)Polar Surface Area: 312 Å²; (11)Index of Refraction: 1.685; (12)Molar Refractivity: 186 cm³; (13)Molar Volume: 489.3 cm³; (14)Polarizability: 73.73×10^-24cm³; (15)Surface Tension: 87.1 dyne/cm; (16)Density: 1.76 g/cm³.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3OP(=O)(O)O)CCCCC
2.InChI: InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22?,26-/m1/s1
3.InChIKey: OEXFMSFODMQEPE-ZOGSZLKABC

Product Name

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Coenzyme A, S-hexanoate Specification

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