1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl)-1,3-diethyl-7-methyl-, (E)-
Basic information
- CAS
155271-89-9- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cc4c(cc3Br)OCO4)n2C)n(CC)c1=O- InChIKey
WPFKQWXMYQDFCI-VOTSOKGWSA-N- Molecular formula
- C19H19BrN4O4
- Average molar mass
- 447.3 g/mol
- Monoisotopic mass
- 446.05897
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl)-1,3-diethyl-7-methyl-, (E)-
- IUPAC
- 8-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Names & synonyms
155271-89-91H-Purine-2,6-dione, 3,7-dihydro-8-(2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl)-1,3-diethyl-7-methyl-, (E)-RefChem:1058445(E)-8-(2-Bromo-4,5-methylenedioxystyryl)-1,3-diethyl-7-methylxanthineSCHEMBL7304971(E)-8-(2-(6-Bromobenzo[d][1,3]dioxol-5-yl)vinyl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione8-[(1E)-2-(6-bromo-2H-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Database identifiers
- CAS
155271-89-9- PubChem CID
- 6448935
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 662
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Compound notes
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