Analyte Name

Coenzyme A S-(2-Ethyl-3-oxobutanoate)

Molecular Formula

C27 H44 N7 O18 P3 S

Molecular Weight

879.661

Accurate Mass

879.168

SMILES

CCC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

InChI

InChI=1S/C27H44N7O18P3S/c1-5-15(14(2)35)26(40)56-9-8-29-17(36)6-7-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-13,15-16,19-21,25,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15?,16-,19?,20?,21+,25-/m1/s1

IUPAC

S-[2-[3-[[(2R)-4-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-ethyl-3-oxobutanethioate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat