9H-Purine, 6-(o-chlorobenzylthio)-9-(2-chloroethyl)-
Basic information
- CAS
299-12-7- Standard SMILES
ClCCn1cnc2c(SCc3ccccc3Cl)ncnc21- InChIKey
JIVHOWFJTJBYTK-UHFFFAOYSA-N- Molecular formula
- C14H12Cl2N4S
- Average molar mass
- 339.2 g/mol
- Monoisotopic mass
- 338.015973
Names & identifiers
- Preferred name
- 9H-Purine, 6-(o-chlorobenzylthio)-9-(2-chloroethyl)-
- IUPAC
- 9-(2-chloroethyl)-6-[(2-chlorophenyl)methylsulfanyl]purine
Names & synonyms
299-12-7BC 77MLS0026932016-((2-Chlorobenzyl)thio)-9-(2-chloroethyl)-9H-purine9H-Purine, 6-(o-chlorobenzylthio)-9-(2-chloroethyl)-HMS3080H04NCIOpen2_007775CHEMBL1723055DTXSID60289076NSC58906NSC-58906SMR001559162
Show more names
9H-Purine, 6-[(o-chlorobenzyl)thio]-9-(2-chloroethyl)-9-(2-Chloroethyl)-6-{[(2-chlorophenyl)methyl]sulfanyl}-9H-purine9H-Purine, 9-(2-chloroethyl)-6-[[(2-chlorophenyl)methyl]thio]-
Database identifiers
- CAS
299-12-7- PubChem CID
- 246231
- DTXSID
DTXSID60289076- ChEMBL
CHEMBL1723055
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 68.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 336
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Compound notes
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