Research chemical
CAS Number: 1040663-89-5
![3-[4-(benzyloxy)phenyl]-9-[(2-fluorophenyl)methyl]-5-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione molecular structure, CAS 1040663-89-5](/structure-images/1040663-89-5.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
27369521
Exact Mass
496.165917
InChIKey
HUABKBMVIHTZRI-UHFFFAOYSA-N
IUPAC Name
5-[(2-fluorophenyl)methyl]-1-methyl-8-(4-phenylmethoxyphenyl)purino[8,9-c][1,2,4]triazole-2,4-dione
SMILES String
Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(OCc4ccccc4)cc3)nnc1n2Cc1ccccc1F
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.
3-[4-(benzyloxy)phenyl]-9-[(2-fluorophenyl)methyl]-5-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione is identified by CAS 1040663-89-5, with molecular formula C27H21FN6O3, molecular weight 496.5, InChIKey HUABKBMVIHTZRI-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Heavy atom count
37
H-bond acceptors
9
H-bond donors
1
Rotatable bonds
6
Ring count
6
Aromatic rings
6
Topological polar surface area
99.21 Ų
Computed LogP
3.5
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
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
3-[4-(benzyloxy)phenyl]-9-[(2-fluorophenyl)methyl]-5-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione (CAS 1040663-89-5) is maintained as a commercial cas reference with formula C27H21FN6O3, molecular weight 496. 50 g/mol, PubChem CID 27369521.
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, drug-like rule profile.
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.