Research chemical
CAS Number: 59985-21-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
148197
Exact Mass
789.993831
InChIKey
NMLMACJWHPHKGR-NCOIDOBVSA-N
IUPAC Name
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES String
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O
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.
Diquafosol is identified by CAS 59985-21-6, with molecular formula C18H26N4O23P4, molecular weight 790.3, InChIKey NMLMACJWHPHKGR-NCOIDOBVSA-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
49
H-bond acceptors
27
H-bond donors
10
Rotatable bonds
14
Ring count
4
Aromatic rings
2
Topological polar surface area
404.45 Ų
Computed LogP
-4.19
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
Diquafosol (CAS 59985-21-6) is maintained as a commercial cas reference with formula C18H26N4O23P4, molecular weight 790. 30 g/mol, PubChem CID 148197.
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.