Basic information
- CAS
5069-68-1- Standard SMILES
Clc1ccccc1CSc1ncnc2nc[nH]c12- InChIKey
ZITSATWAZDKOBF-UHFFFAOYSA-N- Molecular formula
- C12H9ClN4S
- Average molar mass
- 276.75 g/mol
- Monoisotopic mass
- 276.0236452
Names & identifiers
- Preferred name
- Purine, 6-((o-chlorobenzyl)thio)-
- IUPAC
- 6-[(2-chlorophenyl)methylsulfanyl]-7H-purine
Names & synonyms
Purine, 6-((o-chlorobenzyl)thio)-5069-68-1NSC 157486-((p-Chlorobenzyl)thio)purineAI3-50233Purine, 6-[(o-chlorobenzyl)thio]-DTXSID201987311H-Purine, 6-(((2-chlorophenyl)methyl)thio)-RefChem:177294DTXCID80121222CHEMBL40837536-((2-chlorobenzyl)thio)-7H-purine
Show more names
6-[(2-chlorobenzyl)thio]-7H-purine2-chlorobenzyl 7h-purin-6-yl sulfide6-[(2-chlorophenyl)methylsulfanyl]-7H-purineCBMicro_034435Oprea1_002026Oprea1_247358PU03SCHEMBL21639732
Database identifiers
- CAS
5069-68-1- PubChem CID
- 95066
- DTXSID
DTXSID20198731- ChEMBL
CHEMBL4083753
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 281
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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