CAS 117411-09-3 | Coenzyme A, S-benzenepropanoate | CAS Number 117411-09-3

200,000+ products from a single source!

sales@angenechem.com

Product Categories

Home > Carboxes > 117411-09-3

117411-09-3 | Coenzyme A, S-benzenepropanoate

CAS No: 117411-09-3 Catalog No: AG000E9V MDL No:

Product Description

Catalog Number:

AG000E9V

Chemical Name:

Coenzyme A, S-benzenepropanoate

CAS Number:

117411-09-3

Molecular Formula:

C30H44N7O17P3S

Molecular Weight:

899.6933

IUPAC Name:

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-phenylpropanethioate

InChI:

InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1

InChI Key:

HYSDRCZPYSOWME-FUEUKBNZSA-N

SMILES:

O=C(NCCSC(=O)CCc1ccccc1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Properties

Complexity:

1540

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

899.173g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

899.695g/mol

Monoisotopic Mass:

899.173g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

389A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-3.8

Literature

Title	Journal
Synthesis and characterization of cis-4-decenoyl-CoA, 3-phenylpropionyl-CoA, and 2,6-dimethylheptanoyl-CoA.	Analytical biochemistry 20100601
Neonatal screening for medium-chain acyl-CoA dehydrogenase (MCAD) deficiency in The Netherlands: the importance of enzyme analysis to ascertain true MCAD deficiency.	Journal of inherited metabolic disease 20080201