(E)-8-(3-Bromostyryl)-1,3-diethyl-7-methylxanthine (6d)

HCID 6448931
NotesReactions

Completing data — usually done within a minute

Substructure searchFind similar structures

Basic information

CAS
155271-85-5
Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CC)c1=O
InChIKey
JJUJLNZUNIJSHZ-MDZDMXLPSA-N
Molecular formula
C18H19BrN4O2
Average molar mass
403.3 g/mol
Monoisotopic mass
402.06914

Names & identifiers

Preferred name
(E)-8-(3-Bromostyryl)-1,3-diethyl-7-methylxanthine (6d)
IUPAC
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

Names & synonyms

(E)-8-(3-Bromostyryl)-1,3-diethyl-7-methylxanthine (6d)RefChem:1050922(E)-8-(3-Bromostyryl)-1,3-diethyl-7-methylxanthine155271-85-5(E)-8-(2-(3-Bromophenyl)ethenyl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-bromophenyl)ethenyl)-1,3-diethyl-7-methyl-, (E)-SCHEMBL7282856JJUJLNZUNIJSHZ-MDZDMXLPSA-NBDBM110148

Database identifiers

CAS
155271-85-5
PubChem CID
6448931

Properties

Computed structural propertiesFilling in

XLogP
3.3
Topological polar surface area
58.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
25

Related reactions

1 records
New reaction record

Compound notes

Loading…