7-(6-Bromo-5-keto-hexyl)-1,3-dimethylxanthine

HCID 20144337
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Basic information

Standard SMILES
Cn1c(=O)c2c(ncn2CCCCC(=O)CBr)n(C)c1=O
InChIKey
AESHZGKHDXCRPY-UHFFFAOYSA-N
Molecular formula
C13H17BrN4O3
Average molar mass
357.2 g/mol

Names & identifiers

Preferred name
7-(6-Bromo-5-keto-hexyl)-1,3-dimethylxanthine
IUPAC
7-(6-bromo-5-oxohexyl)-1,3-dimethylpurine-2,6-dione

Names & synonyms

SCHEMBL10523175AESHZGKHDXCRPY-UHFFFAOYSA-N7-(6-Bromo-5-keto-hexyl)-1,3-dimethylxanthine

Database identifiers

PubChem CID
20144337

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
75.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
21

Related reactions

1 records
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Compound notes

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