CAS 113947-51-6 | Coenzyme A, S-ethane(dithioate) (9CI) | CAS Number 113947-51-6

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113947-51-6 | Coenzyme A, S-ethane(dithioate) (9CI)

CAS No: 113947-51-6 Catalog No: AG000A5H MDL No:

Product Description

Catalog Number:

AG000A5H

Chemical Name:

Coenzyme A, S-ethane(dithioate) (9CI)

CAS Number:

113947-51-6

Molecular Formula:

C23H38N7O17P3S3

Molecular Weight:

873.7008

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]ethyldisulfanyl] ethanethioate

InChI:

InChI=1S/C23H38N7O17P3S3/c1-12(31)52-53-51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

InChI Key:

QNXYFTGMJZCFET-ZSJPKINUSA-N

SMILES:

O=C(NCCSSSC(=O)C)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:

1420

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

873.07g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

873.69g/mol

Monoisotopic Mass:

873.07g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

440A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-5.1

Literature

Title	Journal
Utility of acetyldithio-CoA in detecting the influence of active site residues on substrate enolization by 3-hydroxyl-3-methylglutaryl-CoA synthase.	The Journal of biological chemistry 20040924
Evaluation of 3-hydroxy-3-methylglutaryl-coenzyme A lyase arginine-41 as a catalytic residue: use of acetyldithio-coenzyme A to monitor product enolization.	Biochemistry 20040511