1H-Purine-2,6-dione, 8-(2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl)-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)-
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Basic information
- CAS
151539-60-5- Standard SMILES
CCCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCCO4)n2C)n(CCC)c1=O- InChIKey
KLSBYYIOKGIPEL-VQHVLOKHSA-N- Molecular formula
- C22H26N4O4
- Average molar mass
- 410.5 g/mol
- Monoisotopic mass
- 410.19540532
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 8-(2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl)-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)-
- IUPAC
- 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
- English name
- (E)-8-(2-(1,4-Benzodioxan-6-yl)vinyl)-7-methyl-1,3-dipropylxanthine
- Molecular formula
- C22H26N4O4
- Molecular weight
- 410.47
Names & synonyms
151539-60-5DTXSID6011087101H-Purine-2,6-dione, 8-(2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl)-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)-1H-Purine-2,6-dione, 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)-RefChem:1058456DTXCID801540350(E)-8-(2-(1,4-Benzodioxan-6-yl)vinyl)-7-methyl-1,3-dipropylxanthine1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dioneSCHEMBL77296391H-Purine-2,6-dione, 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)- (9CI)
Database identifiers
- CAS
151539-60-5- PubChem CID
- 6448809
- DTXSID
DTXSID601108710
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 672
Physicochemical properties
- Boiling point
- 621.6 · 621.6±65.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 0.53 · 0.53±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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