Basic information
- CAS
36892-45-2- Standard SMILES
CCCCn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)nc(N)nc21- InChIKey
MPGCNJUSMWDEDV-UHFFFAOYSA-N- Molecular formula
- C13H16N8O2S
- Average molar mass
- 348.39 g/mol
- Monoisotopic mass
- 348.11169296
Names & identifiers
- Preferred name
- 9-Butyl-6-[(1-methyl-4-nitro-1h-imidazol-5-yl)sulfanyl]-9h-purin-2-amine
- IUPAC
- 9-butyl-6-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurin-2-amine
Names & synonyms
36892-45-2MLS0026671309-Butyl-6-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-9H-purin-2-amineHMS3087K04NSC477819-butyl-6-[(1-methyl-4-nitro-1h-imidazol-5-yl)sulfanyl]-9h-purin-2-amineCHEMBL1888474DTXSID00286807NSC-47781SMR001556902
Database identifiers
- CAS
36892-45-2- PubChem CID
- 240891
- DTXSID
DTXSID00286807- ChEMBL
CHEMBL1888474
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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