Research chemical
CAS Number: 3054595-81-9
![1,3-dimethyl-7-(2-{3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl}-2-oxoethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione molecular structure, CAS 3054595-81-9](/structure-images/3054595-81-9.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
172009599
Exact Mass
442.153558
InChIKey
BEQVYRIDRKJMQR-UHFFFAOYSA-N
IUPAC Name
1,3-dimethyl-7-[2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]purine-2,6-dione
SMILES String
CSc1nccc(N2CC3CC(C2)N3C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
1,3-dimethyl-7-(2-{3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl}-2-oxoethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione is identified by CAS 3054595-81-9, with molecular formula C19H22N8O3S, molecular weight 442.5, InChIKey BEQVYRIDRKJMQR-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Heavy atom count
31
H-bond acceptors
11
H-bond donors
0
Rotatable bonds
4
Ring count
6
Aromatic rings
3
Topological polar surface area
111.15 Ų
Computed LogP
-0.56
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
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
1,3-dimethyl-7-(2-{3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3. 1. 1]heptan-6-yl}-2-oxoethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione (CAS 3054595-81-9) is maintained as a commercial cas reference with formula C19H22N8O3S, molecular weight 442.
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.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.