Research chemical
CAS Number: 799812-79-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
75250425
Exact Mass
903.102908
InChIKey
PRMIKLPNYYDDCC-UHFFFAOYSA-K
IUPAC Name
trisodium;[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-butanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
SMILES String
CCCC(=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.[Na+].[Na+].[Na+]
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.
butanoyl Coenzyme A (sodium salt) is identified by CAS 799812-79-6, with molecular formula C25H39N7Na3O17P3S, molecular weight 903.6, InChIKey PRMIKLPNYYDDCC-UHFFFAOYSA-K.
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
56
H-bond acceptors
24
H-bond donors
7
Rotatable bonds
21
Ring count
3
Aromatic rings
2
Topological polar surface area
372.12 Ų
Computed LogP
-11.42
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
butanoyl Coenzyme A (sodium salt) (CAS 799812-79-6) is maintained as a commercial cas reference with formula C25H39N7Na3O17P3S, molecular weight 903. 60 g/mol, PubChem CID 75250425.
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.