3-[2-(4-Nitrophenyl)ethyl]-1-propyl-8-[(thiophen-2-yl)methyl]xanthine

HCID 18449502
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Basic information

Standard SMILES
CCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIKey
JXHJQCQMGILVQI-UHFFFAOYSA-N
Molecular formula
C21H21N5O4S
Average molar mass
439.5 g/mol

Names & identifiers

Preferred name
3-[2-(4-Nitrophenyl)ethyl]-1-propyl-8-[(thiophen-2-yl)methyl]xanthine
IUPAC
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

Names & synonyms

SCHEMBL1333522JXHJQCQMGILVQI-UHFFFAOYSA-N3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-[(thiophen-2-yl)methyl]xanthine

Database identifiers

PubChem CID
18449502

Properties

Computed structural properties

XLogP
4
Topological polar surface area
143 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
31

Related reactions

6 records
New reaction record

Compound notes

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