1-[2-(2-Methoxy-phenyl)-2-oxo-ethyl]-3-methyl-7-(3-methyl-2-buten-1-yl)-8-chloro-xanthine

HCID 57514535
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Basic information

Standard SMILES
COc1ccccc1C(=O)Cn1c(=O)c2c(nc(Cl)n2CC=C(C)C)n(C)c1=O
InChIKey
UYGAKNDBGQGENH-UHFFFAOYSA-N
Molecular formula
C20H21ClN4O4
Average molar mass
416.9 g/mol
Monoisotopic mass
416.1251329

Names & identifiers

Preferred name
1-[2-(2-Methoxy-phenyl)-2-oxo-ethyl]-3-methyl-7-(3-methyl-2-buten-1-yl)-8-chloro-xanthine
IUPAC
8-chloro-1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

Names & synonyms

SCHEMBL556393UYGAKNDBGQGENH-UHFFFAOYSA-N1-[2-(2-methoxy-phenyl)-2-oxo-ethyl]-3-methyl-7-(3-methyl-2-buten-1-yl)-8-chloro-xanthine

Database identifiers

PubChem CID
57514535

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
84.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
29

Related reactions

13 records
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Compound notes

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