Analyte Name

Benzoyl CoA

Molecular Formula

C28 H37 N7 Na3 O17 P3 S

Molecular Weight

937.586

Accurate Mass

937.087

SMILES

CC(C)(COP(=O)(O[Na])OP(=O)(O[Na])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O[Na])n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4

InChI

InChI=1S/C28H40N7O17P3S.3Na/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;;;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);;;/q;3*+1/p-3/t17-,20-,21-,22+,26-;;;/m1.../s1

IUPAC

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-sodiooxyphosphoryl]oxy-sodiooxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat