Research chemical
CAS Number: 4016-63-1
![2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one molecular structure, CAS 4016-63-1](/structure-images/4016-63-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
92977
Exact Mass
361.00218
InChIKey
ASUCSHXLTWZYBA-UMMCILCDSA-N
SMILES String
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)N=C(N3)N)N=C2Br)O)O)O
No physical property values available.
XLogP
-1.7
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
21
H-bond acceptors
10
H-bond donors
6
Rotatable bonds
2
Ring count
3
Aromatic rings
2
Topological polar surface area
159.51 Ų
Computed LogP
-1.92
Structural features
2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one (CAS 4016-63-1) is listed in the Advanced Chemicals portfolio, with molecular formula C10H12BrN5O5 and molecular weight 362. 14 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Intended for research building-block and synthetic chemistry workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; For research use only.
ChEMBL reports experimental activity evidence for: Purine nucleoside phosphorylase (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Purine nucleoside phosphorylase
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
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.
Procurement notes
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Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Final quote depends on quantity, lead time, destination, and supplier confirmation.
2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one is listed as in-stock / available for research-use sourcing review. Final availability, lot specification, and lead time are confirmed by RFQ.
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.
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.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestSignal word: Warning
Supplier SDS reference cue; confirm supplier documentation before use.
Hazard statements: H302, H315, H319, H335
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P261, P305+P351+P338
Supplier SDS precautionary code reference; confirm full text in supplier documentation.
Shipment review: Required
Certificate of Analysis (COA): By request
Supplier Safety Data Sheet (SDS): By request
Purity and pack size confirmation: By request
Availability and lead time review: Confirmed by RFQ
Shipment documentation review: By request
For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference
Additional text reference cues are not available for this catalog entry.
Non-public references are shown as text only and do not imply equivalence, availability, or shared use.