Analyte Name

3-Indolepropionyl-CoA

CAS Number

144319-97-1

Molecular Formula

C34 H47 N6 O17 P3 S

Molecular Weight

936.753

Accurate Mass

936.193

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)cccc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc4c[nH]c5ccccc45

InChI

InChI=1S/C34H47N6O17P3S/c1-34(2,31(44)32(45)37-13-12-26(41)36-14-15-61-27(42)11-10-20-16-38-23-8-4-3-6-21(20)23)18-54-60(51,52)57-59(49,50)53-17-25-30(56-58(46,47)48)29(43)33(55-25)40-19-39-28-22(35)7-5-9-24(28)40/h3-9,16,19,25,29-31,33,38,43-44H,10-15,17-18,35H2,1-2H3,(H,36,41)(H,37,45)(H,49,50)(H,51,52)(H2,46,47,48)/t25-,29-,30-,31+,33-/m1/s1

IUPAC

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(4-aminobenzimidazol-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(1H-indol-3-yl)propanethioate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Bioactive Small Molecule

Product Format

Neat