Coenzyme A S-Pyrazinecarboxylate Trisodium Salt

Analyte Name

Coenzyme A S-Pyrazinecarboxylate Trisodium Salt

Molecular Formula

C26 H35 N9 Na3 O17 P3 S

Molecular Weight

939.562

Accurate Mass

939.078

SMILES

CC(C)(COP(=O)(O[Na])OP(=O)(O[Na])OC[C@H]1O[C@H](C(O)C1OP(=O)(O)O[Na])n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c4cnccn4

InChI

InChI=1S/C26H38N9O17P3S.3Na/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);;;/q;3*+1/p-3/t15-,18?,19?,20-,24-;;;/m1.../s1

IUPAC

[[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(pyrazine-2-carbonylsulfanyl)ethylamino]propyl]amino]butoxy]-sodiooxyphosphoryl]oxy-sodiooxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxysodium

Alternate CAS Number

Parent Compound: 85-61-0

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat