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Propionyl-CoA

Athanor · official

C24H40N7O17P3S · 823.6 g/mol

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] propanethioate

Also called propanoyl-CoA

MetabolitesNucleic acid parts
Open in Athanor
The structure of Propionyl-CoA
Drawn from its SMILES with RDKit

Names and identifiers

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] propanethioate
Synonyms
propanoyl-CoA, Propionyl coenzyme A, Propionyl CoA
+ 35 more

propionyl-coenzyme A, propanoyl-coenzyme A, S-propanoyl-CoA, S-propanoyl-coenzyme A, S-Propionyl-coenzym-A, H7HQA57V5H, CHEBI:15539, DTXSID10185594, 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate), {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid, 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] propanethioate, (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-((2-((2-(propanoylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid, 3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-(propanoylsulfanyl)ethyl)amino)propyl)amino)butyl) dihydrogen diphosphate), 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) propanethioate, coenzyme A, propionyl-, RefChem:930053, DTXCID50108085, (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy(((hydroxy((3-hydroxy-2,2-dimethyl-3-((2-((2-(propanoylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)propoxy))phosphoryl)oxy))phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid, 206-266-6, S-Propionylcoenzyme A, Coenzyme A, S-propanoate, n-Propionyl CoA, Coenzyme A, S-propionate, UNII-H7HQA57V5H, PropionylcoenzymeA, 1VU, 2-methylacetyl-CoA, EINECS 206-266-6, alpha-methylacetyl-CoA, 2-methylacetyl-Coenzyme A, SCHEMBL25252, alpha-methylacetyl-Coenzyme A, CoA 3:0, GTPL5248, EX-A10682

Molecular formula
C24H40N7O17P3S
Empirical formula
C24H40N7O17P3S
Molecular weight
823.6 g/mol
Exact mass
823.14143
CAS number
317-66-8
PubChem CID
92753
Canonical SMILES
CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
Isomeric SMILES
CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKey
QAQREVBBADEHPA-IEXPHMLFSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
52
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
9
H-bond acceptors
18 computed here · PubChem 22
Rotatable bonds
20 computed here · PubChem 21
TPSA (Ų)
363.6 computed here · PubChem 389
Formal charge
0
XLogP3
-5.1 PubChem
Complexity
1400 PubChem
Stereocenters
5 defined, 2 undefinedCIP: C16: R · P23: undefined · P27: undefined · C32: R · C34: R · C45: R · C47: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C35.00%
  • H4.90%
  • N11.90%
  • O33.02%
  • P11.28%
  • S3.89%

Isotope pattern

100%823.14130%824.14413%825.1432.8%826.145827.145828.147

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.93 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.17 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.14 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 823.61
  • log P ≤ 5 (Crippen): -0.93
  • H-bond donors ≤ 5: 9
  • H-bond acceptors ≤ 10: 18

Breaks 3 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: RR Scientific, Alfa Chemistry, eNovation Chemicals.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.