1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone
Basic information
- CAS
5454-50-2- Standard SMILES
O=C(CSc1ncnc2nc[nH]c12)c1ccccc1- InChIKey
CMZUNZSPFKIPCD-UHFFFAOYSA-N- Molecular formula
- C13H10N4OS
- Average molar mass
- 270.31 g/mol
- Monoisotopic mass
- 270.05753213
Names & identifiers
- Preferred name
- 1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone
- IUPAC
- 1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone
Names & synonyms
1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanoneNSC230825454-50-2NSC-230826-phenacylthiopurineEthanone, 1-phenyl-2-(1H-purin-6-ylthio)-NCIStruc1_000368NCIStruc2_000415Oprea1_415841Oprea1_762524MLS000554887CHEMBL1331587
Show more names
SCHEMBL14028457DTXSID00350673HMS2322C22HTS07011NCI23082NSC98861CCG-38109NCGC00013290
Database identifiers
- CAS
5454-50-2- PubChem CID
- 685688
- DTXSID
DTXSID00350673- ChEMBL
CHEMBL1331587
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 96.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 322
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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