1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(2,5-dimethyl-4-methoxyphenyl)ethenyl)-, (E)-

HCID 6448977
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
155814-33-8
Standard SMILES
COc1cc(C)c(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1C
InChIKey
HAJJYCHOZCRMRG-VOTSOKGWSA-N
Molecular formula
C18H20N4O3
Average molar mass
340.4 g/mol

Names & identifiers

Preferred name
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(2,5-dimethyl-4-methoxyphenyl)ethenyl)-, (E)-
IUPAC
8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione

Names & synonyms

155814-33-81H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(2,5-dimethyl-4-methoxyphenyl)ethenyl)-, (E)-RefChem:1058337(E)-8-(4-Methoxy-2,5-dimethylstyryl)theophyllineSCHEMBL7301067HAJJYCHOZCRMRG-VOTSOKGWSA-N

Database identifiers

CAS
155814-33-8
PubChem CID
6448977

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
78.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
25

Related reactions

2 records
New reaction record

Compound notes

Loading…