Analyte Name

Acetoacetyl-CoA Sodium Salt

Molecular Formula

C25H40N7O18P3S . x Na

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(CC(C)=O)=O)=O)=O)O)C)=O)(O)=O)OP(O)([O-])=O)O.[Na+]

InChI

InChI=1S/C25H40N7O18P3S.Na/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41);/q;+1/p-1/t14-,18-,19-,20+,24-;/m1./s1

IUPAC

sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy((R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-((3-oxobutanoyl)thio)ethyl)amino)propyl)amino)butoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-yl hydrogen phosphate

Alternate CAS Number

tri sodium salt: 102029-52-7

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat