Research chemical
CAS Number: 81923-89-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
163337
Exact Mass
1037.219675
InChIKey
FXJCVEBQTCSQNB-IJWBJXIQSA-N
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] 4-pyren-1-ylbutanethioate
SMILES String
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)NCCSC(=O)CCCC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)O
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
1-pyrenebutyryl-coenzyme A is identified by CAS 81923-89-9, with molecular formula C41H50N7O17P3S, molecular weight 1037.9, InChIKey FXJCVEBQTCSQNB-IJWBJXIQSA-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
69
H-bond acceptors
24
H-bond donors
10
Rotatable bonds
23
Ring count
7
Aromatic rings
6
Topological polar surface area
363.63 Ų
Computed LogP
3.58
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
1-pyrenebutyryl-coenzyme A (CAS 81923-89-9) is maintained as a commercial cas reference with formula C41H50N7O17P3S, molecular weight 1037. 90 g/mol, PubChem CID 163337.
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.