Research chemical
CAS Number: 799812-81-0
Product details
For laboratory research and professional procurement workflows.
PubChem CID
75250426
Exact Mass
916.268022
InChIKey
MXEFXWIYODKXEJ-UHFFFAOYSA-N
IUPAC Name
triazanium;[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
SMILES String
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])O.[NH4+].[NH4+].[NH4+]
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
hexanoyl Coenzyme A (ammonium salt) is identified by CAS 799812-81-0, with molecular formula C27H55N10O17P3S, molecular weight 916.8, InChIKey MXEFXWIYODKXEJ-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
58
H-bond acceptors
27
H-bond donors
19
Rotatable bonds
23
Ring count
3
Aromatic rings
2
Topological polar surface area
481.62 Ų
Computed LogP
-0.52
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
phosphine ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
Yes
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
hexanoyl Coenzyme A (ammonium salt) (CAS 799812-81-0) is maintained as a commercial cas reference with formula C27H55N10O17P3S, molecular weight 916. 80 g/mol, PubChem CID 75250426.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, phosphine-ligand motif.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.