Analyte Name

2-Ethyl-3-oxobutyryl Coenzyme A

Molecular Formula

C27H44N7O18P3S

Molecular Weight

879.66

Accurate Mass

879.17

SMILES

NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(OP(O)(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)C(C)=O)=O)=O)=O)O)C)=O)(O)=O)OP(O)(O)=O)O

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,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 2-ethyl-3-oxobutanethioate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat