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Coenzyme A, Free Acid

CAT: 1573-A-02-100MGSize: 1 PCDry Ice: NoHazardous: No
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CAT#:1573-A-02-100MGSize:1 PC
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CAS Number
85-61-0
Synonyms
Coenzyme A, CoA, CoA-SH, Aluzime, Coalip, Thiol-CoA
Purity
≥ 95%
Smiles
SCCNC (CCNC (C (C (C) (COP (O) (OP (O) (OCC (C (C1O) OP (O) (O) =O) OC1N (C2=NC=N3) C=NC2=C3N) =O) =O) C) O) =O) =O
Molecular Formula
C21H36N7O16P3S
Molecular Weight
767.53 g/mol
Shipping Conditions
Ambient temperature (styrofoam + ice gels)
Storage Conditions
-20°C
Package Size
100mg
Notes
Research Use Only

Chemical Information

Coenzyme A

Coenzyme A is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as a coenzyme, a mouse metabolite and an Escherichia coli metabolite. It is a secondary carboxamide, a member of 6-aminopurines, a nucleotide derivative and a thiol. It is functionally related to a 3'-phosphate-adenosine-5'-diphosphate. It is a conjugate acid of a coenzyme A(4-).

CAS Number85-61-0
PubChem CID87642
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Molecular FormulaC21H36N7O16P3S
Molecular Weight767.5
XLogP-5.8
Topological Polar Surface Area348
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Heavy Atom Count48
Formal Charge0
Complexity1270
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKey
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Chemical Structure
2D Structure
2D structure of Coenzyme A
CAS: 85-61-0
CID: 87642
Formula: C21H36N7O16P3S
MW: 767.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight767.5
XLogP3-5.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Exact Mass767.11521025
Monoisotopic Mass767.11521025
Topological Polar Surface Area348 Ų
Heavy Atom Count48
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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