Basic information
- CAS
82499-09-0- Standard SMILES
Cc1ccc(CSc2ncnc3nc[nH]c23)cc1C- InChIKey
WEBGUJBZGMNFSM-UHFFFAOYSA-N- Molecular formula
- C14H14N4S
- Average molar mass
- 270.35 g/mol
- Monoisotopic mass
- 270.09391764
Names & identifiers
- Preferred name
- 6-(((3,4-Dimethylphenyl)methyl)thio)-9H-purine
- IUPAC
- 6-[(3,4-dimethylphenyl)methylsulfanyl]-7H-purine
Names & synonyms
Purine, 6-((3,4-dimethylbenzyl)thio)-82499-09-0NSC 48713TPG0Q8W41X6-((3,4-Dimethylbenzyl)thio)purineBRN 05428996-(((3,4-Dimethylphenyl)methyl)thio)purineNSC-48713UNII-TPG0Q8W41XDTXSID102317826-(((3,4-Dimethylphenyl)methyl)thio)-9H-purine1H-PURINE, 6-(((3,4-DIMETHYLPHENYL)METHYL)THIO)-
Show more names
9H-PURINE, 6-(((3,4-DIMETHYLPHENYL)METHYL)THIO)-RefChem:199035DTXCID401542736-((3,4-Dimethylbenzyl)thio)-7H-purineNSC487136-{[(3,4-DIMETHYLPHENYL)METHYL]SULFANYL}-7H-PURINE
Database identifiers
- CAS
82499-09-0- PubChem CID
- 96025
- DTXSID
DTXSID10231782- UNII
- TPG0Q8W41X
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 301
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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