3-Methyl-7-(3-methyl-2-buten-1-yl)-8-bromo-xanthine

HCID 3435331
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Basic information

Standard SMILES
CC(C)=CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIKey
XZXZFPJEAXEESB-UHFFFAOYSA-N
Molecular formula
C11H13BrN4O2
Average molar mass
313.15 g/mol

Names & identifiers

Preferred name
3-Methyl-7-(3-methyl-2-buten-1-yl)-8-bromo-xanthine
IUPAC
8-bromo-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

Names & synonyms

Oprea1_444886SCHEMBL555863XZXZFPJEAXEESB-UHFFFAOYSA-N3-methyl-7-(3-methyl-2-buten-1-yl)-8-bromo-xanthine8-bromo-3-methyl-7-(3-methylbut-2-enyl)-3,7-dihydropurine-2,6-dione

Database identifiers

PubChem CID
3435331

Properties

Computed structural properties

XLogP
2
Topological polar surface area
67.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
18

Related reactions

11 records
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Compound notes

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