chempirical

Coenzyme A

C21H36N7O16P3SCAS 85-61-0767.53 g/mol

Open in Covalent MOL file
OPOHOOPOOHOONNNH2NNOHOPOHOOHOHONHONHHS
AlcoholEtherPhosphatePrimary amineThiol

Properties

Molecular formula
C21H36N7O16P3S
Molar mass
767.53 g/mol
Exact mass
767.1152 Da
logP
0.02Crippen estimate
Polar surface area
353.5 Ų
H-bond donors / acceptors
10 / 17
Rotatable bonds
18
Stereocentres
R, R, R, S, Rin SMILES atom order

Identifiers

CAS number
85-61-0
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS
InChIKey
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • CoA
  • CoA-SH
  • Reduced CoA
  • Thiol-CoA
  • Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)-
  • D-Coenzyme A
  • Coenzyme ASH
  • Aluzime
  • Coalip
  • Lucina
  • Adenosine 5′-(trihydrogen diphosphate) 3′-(dihydrogen phosphate) P′-[(R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester

Work with Coenzyme A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Acetyl coenzyme A sodium salt102029-73-256 % similar Cyclic adenosine monophosphate60-92-454 % similar Adenosine triphosphate56-65-553 % similar Adenosine diphosphate58-64-052 % similar Vidarabine phosphate29984-33-647 % similar Adenosine monophosphate61-19-847 % similar Deoxyadenosine triphosphate1927-31-745 % similar Adenosine cyclic 3′,5′-phosphate sodium salt37839-81-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook