8-(Azepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione

HCID 4094072

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Basic information

CAS: 883796-10-9
Standard SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2Cc1ccccc1Br
InChIKey: CDTLSTCSJXCXPT-UHFFFAOYSA-N
Molecular formula: C19H22BrN5O2
Average molar mass: 432.3 g/mol
Monoisotopic mass: 431.09569

Names & identifiers

Preferred name: 8-(Azepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
IUPAC: 8-(azepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione

Names & synonyms

8-(azepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dioneAKOS024325911ST504485588-AZEPAN-1-YL-7-(2-BROMO-BENZYL)-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE

Database identifiers

CAS: 883796-10-9
PubChem CID: 4094072
EC Number: 151-164-6

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 70.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 27
Formal charge: 0
Complexity: 568

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