CAS 13131-49-2 | Coenzyme A, S-formate | CAS Number 13131-49-2

200,000+ products from a single source!

sales@angenechem.com

Product Categories

Home > Other Building Blocks > 13131-49-2

13131-49-2 | Coenzyme A, S-formate

CAS No: 13131-49-2 Catalog No: AG000VXF MDL No:

Product Description

Catalog Number:

AG000VXF

Chemical Name:

Coenzyme A, S-formate

CAS Number:

13131-49-2

Molecular Formula:

C22H36N7O17P3S

Molecular Weight:

795.5442

IUPAC Name:

S-[2-[3-[[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] methanethioate

InChI:

InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17?,21-/m1/s1

InChI Key:

SXMOKYXNAPLNCW-BWGWEBPHSA-N

SMILES:

O=CSCCNC(=O)CCNC(=O)C(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:

1330

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

795.11g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

795.543g/mol

Monoisotopic Mass:

795.11g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

389A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-5.6

Literature

Title	Journal
Use of the frc gene as a molecular marker to characterize oxalate-oxidizing bacterial abundance and diversity structure in soil.	Journal of microbiological methods 20090201
Reinvestigation of the catalytic mechanism of formyl-CoA transferase, a class III CoA-transferase.	The Journal of biological chemistry 20080307
Stable expression of the oxc and frc genes from Oxalobacter formigenes in human embryo kidney 293 cells: implications for gene therapy of hyperoxaluria.	International journal of molecular medicine 20071001
Crystallographic snapshots of oxalyl-CoA decarboxylase give insights into catalysis by nonoxidative ThDP-dependent decarboxylases.	Structure (London, England : 1993) 20070701