Analyte Name

Coenzyme A Trilithium Salt

CAS Number

18439-24-2

Molecular Formula

C21 H33 N7 O16 P3 S . 3 Li

Molecular Weight

785.33

Accurate Mass

785.1397

SMILES

[Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS

InChI

InChI=1S/C21H36N7O16P3S.3Li/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);;;/q;3*+1/p-3/t11-,14-,15-,16?,20-;;;/m1.../s1

IUPAC

trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

Alternate CAS Number

Free acid: 85-61-0

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Coenzyme

Purity

>95% (HPLC)