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

HCID 6062002CAS 155271-18-4

Basic information

Standard SMILES
Cn1c(=O)c2[nH]c(/C=C/c3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIKey
AVFMEQZKKIUQAF-GQCTYLIASA-N
Molecular formula
C16H14N4O4
Average molar mass
326.31 g/mol
Monoisotopic mass
326.10150493

Names & identifiers

Preferred name
1H-Purine-2,6-dione, 8-((1E)-2-(1,3-benzodioxol-5-yl)ethenyl)-3,7-dihydro-1,3-dimethyl-
IUPAC
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
English name
8-[3,4-(Methylenebisoxy)styryl]theophyline
Molecular formula
C16H14N4O4
Molecular weight
326.31

Names & synonyms

155271-18-4DTXSID8011257521H-Purine-2,6-dione, 8-((1E)-2-(1,3-benzodioxol-5-yl)ethenyl)-3,7-dihydro-1,3-dimethyl-1H-Purine-2,6-dione, 8-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,7-dihydro-1,3-dimethyl-RefChem:1058454DTXCID301557269(E)-8-(3,4-Methylenedioxystyryl)theophylline73908-79-98-(3,4-(Methylenedioxy)styryl)theophylline(E)-8-(2-(1,3-Benzodioxol-5-yl)ethenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3-dimethyl-, (E)-8-[3,4-(Methylenedioxy)styryl]theophylline
Show more names
8-[3,4-(Methylenebisoxy)styryl]theophyline1,3-Dimethyl-8-[3,4-(methylenebisoxy)styryl]-1H-purine-2,6(3H,7H)-dione1H-Purine-2,6-dione, 8-[2-(1,3-benzodioxol-5-yl)ethenyl]-3,9-dihydro-1,3-dimethyl-
MLS002703890Theophylline, 8-(3,4-(methylenedioxy)styryl)-NSC 106220NSC106220SCHEMBL73054848-(2-(Benzo[d][1,3]dioxol-5-yl)vinyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneAVFMEQZKKIUQAF-GQCTYLIASA-N8-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database identifiers

CAS
155271-18-4、73908-79-9
PubChem CID
6062002
DTXSID
DTXSID801125752
Nikkaji
J130.103I

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
87.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
24

Related reactions

3 records

Linked notes

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