1-(7-Acetoxy-8-bromooctyl)-3,7-dimethylxanthine

HCID 9823944
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Basic information

Standard SMILES
CC(=O)OC(CBr)CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey
OAHLRFJBWHLYIS-UHFFFAOYSA-N
Molecular formula
C17H25BrN4O4
Average molar mass
429.3 g/mol

Names & identifiers

Preferred name
1-(7-Acetoxy-8-bromooctyl)-3,7-dimethylxanthine
IUPAC
[1-bromo-8-(3,7-dimethyl-2,6-dioxopurin-1-yl)octan-2-yl] acetate

Names & synonyms

SCHEMBL8070960OAHLRFJBWHLYIS-UHFFFAOYSA-N1-(7-acetoxy-8-bromooctyl)-3,7-dimethylxanthine

Database identifiers

PubChem CID
9823944

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
84.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
10
Heavy atoms
26

Related reactions

2 records
New reaction record

Compound notes

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