6-((Phenylmethyl)thio)-9H-purine
Basic information
- CAS
724-34-5- Standard SMILES
c1ccc(CSc2ncnc3nc[nH]c23)cc1- InChIKey
ULIQGBPQLPCTAJ-UHFFFAOYSA-N- Molecular formula
- C12H10N4S
- Average molar mass
- 242.3 g/mol
- Monoisotopic mass
- 242.06261751
Names & identifiers
- Preferred name
- 6-((Phenylmethyl)thio)-9H-purine
- IUPAC
- 6-benzylsulfanyl-7H-purine
- English name
- 6-[(phenylmethyl)thio]-1H-purine
- Molecular formula
- C12H10N4S
- Molecular weight
- 242.3
Names & synonyms
Purine, 6-(benzylthio)-724-34-51H-Purine, 6-((phenylmethyl)thio)-6-[(Phenylmethyl)thio]-9H-purine1H-Purine, 6-[(phenylmethyl)thio]-DTXSID302226976-((Phenylmethyl)thio)-9H-purineRefChem:1073653DTXCID601451886-(Benzylthio)purine6-Benzothiopurine6-Benzyl MP
Show more names
NISTC7243456-(Benzylmercapto)-purine6-[(phenylmethyl)thio]-1H-purine9H-Purine, 6-[(phenylmethyl)thio]-
6-(Benzylthio)-1H-purine6-Benzylmercaptopurine6-benzylsulfanyl-9H-purineSRI 673Purine, 6-benzylthio-6-(benzylthio)-9H-purineCHEMBL397434NSC-29421
Database identifiers
- CAS
724-34-5- PubChem CID
- 93558
- DTXSID
DTXSID30222697- ChEMBL
CHEMBL397434- UNII
- 9G472X6RFB
- EC Number
- 211-965-4
- Nikkaji
- J193.095H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 188 · 188-189 °C
- Boiling point
- 382 · 382.0±52.0 °C(Predicted)
- Density
- 1.2754 · 1.2754 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- pka
- 7.98 · 7.98±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 501 mg/kg NCISP* JAN86
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 ipr-mus: 501 mg/kg NCISP* JAN86
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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