3-Desmethyl Istradefylline
Basic information
- CAS
155272-04-1- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(O)c3)n2C)n(CC)c1=O- InChIKey
NQIVNUMNTIZJFG-CSKARUKUSA-N- Molecular formula
- C19H22N4O4
- Average molar mass
- 370.4 g/mol
- Monoisotopic mass
- 370.1641052
Names & identifiers
- Preferred name
- 3-Desmethyl Istradefylline
- IUPAC
- 1,3-diethyl-8-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
- English name
- 3-Desmethyl Istradefylline
- Molecular formula
- C19H22N4O4
- Molecular weight
- 370.4
Names & synonyms
155272-04-13-Desmethyl IstradefyllineJV3ZMT76JRRefChem:1067690(E)-1,3-Diethyl-8-(3-hydroxy-4-methoxystyryl)-7-methylxanthine1,3-diethyl-8-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-hydroxy-4-methoxyphenyl)ethenyl)-7-methyl-, (E)-A1H3H(E)-1,3-diethyl-8-(3-hydroxy-4-methoxystyryl)-7-methyl-3,7-dihydro-1H-purine-2,6-dioneNQIVNUMNTIZJFG-CSKARUKUSA-NIstradefylline Impurity 43SCHEMBL7305359
Show more names
Istradefylline Impurity 132-Desmethyl Istradefylline1,3-Diethyl-8-[(E)-2-(3-hydroxy-4-methoxyphenyl)vinyl]-7-methyl-3 ,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-hydroxy-4-methoxy phenyl)ethenyl)-7-methyl-, (E)-1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methyl-, (E)- (9CI)
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-hydroxy-4-methoxy phenyl)ethenyl)-7-methyl-1,3-Diethyl-8-[(E)-2-(3-hydroxy-4-methoxyphenyl)vinyl]-7-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methyl-, (E)
Database identifiers
- CAS
155272-04-1- PubChem CID
- 6448949
- UNII
- JV3ZMT76JR
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 598
Physicochemical properties
- InChI
- InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-14(27-4)13(24)11-12/h7-11,24H,5-6H2,1-4H3/b10-8+
- InChIKey
- NQIVNUMNTIZJFG-CSKARUKUSA-N
- SMILES
- N1(C)C2=C(N(CC)C(=O)N(CC)C2=O)N=C1/C=C/C1=CC=C(OC)C(O)=C1
Chemistry & industry
Applications
Uses3-Desmethyl Istradefylline is an impurity of Istradefylline, a medication used as an add-on treatment to levodopa/carbidopa in adults with Parkinsons disease. It can be used as an impurity control for testing drug quality and is often used in pharmaceutical production.
Related reactions
2 records
Compound notes
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