Coenzyme A S-Pyrazinecarboxylate-d3

Analyte Name

Coenzyme A S-Pyrazinecarboxylate-d3

Molecular Formula

C26 D3 H35 N9 O17 P3 S

Molecular Weight

876.635

Accurate Mass

876.151

SMILES

[2H]c1nc([2H])c(nc1[2H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34

InChI

InChI=1S/C26H38N9O17P3S/c1-26(2,20(38)23(39)31-4-3-16(36)30-7-8-56-25(40)14-9-28-5-6-29-14)11-49-55(46,47)52-54(44,45)48-10-15-19(51-53(41,42)43)18(37)24(50-15)35-13-34-17-21(27)32-12-33-22(17)35/h5-6,9,12-13,15,18-20,24,37-38H,3-4,7-8,10-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,27,32,33)(H2,41,42,43)/t15-,18?,19?,20+,24-/m1/s1/i5D,6D,9D

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] 3,5,6-trideuteriopyrazine-2-carbothioate

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat