Istradefylline Impurity 31

CAT: 1299-RM-I190431-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I190431-01Size:10 mg

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CAS Number

155272-03-0

Synonyms

(E) -8- (3,4-dihydroxystyryl) -1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione

Molecular Formula

C18H20N4O4

Molecular Weight

356.38

Target Alternative Name

Istradefylline

Product Name Synonym

(E) -8- (3,4-dihydroxystyryl) -1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione

Chemical Information

3,4-Didesmethyl Istradefylline

CAS Number	155272-03-0
PubChem CID	135770338
IUPAC Name	8-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Molecular Formula	C18H20N4O4
Molecular Weight	356.4
XLogP	1.9
Topological Polar Surface Area	98.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	584

SMILES

CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)O)O)C

InChI

InChI=1S/C18H20N4O4/c1-4-21-16-15(17(25)22(5-2)18(21)26)20(3)14(19-16)9-7-11-6-8-12(23)13(24)10-11/h6-10,23-24H,4-5H2,1-3H3/b9-7+

InChIKey

GFRYELUTTBEJFS-VQHVLOKHSA-N

Chemical Structure

2D Structure

CAS: 155272-03-0

CID: 135770338

Formula: C18H20N4O4

MW: 356.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	356.4
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	356.14845513
Monoisotopic Mass	356.14845513
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	584
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-I190401-01	Istradefylline Impurity 1 ((Z) -Istradefylline)
RM-I190408-01	Istradefylline Impurity 8
RM-I190405-01	Istradefylline Impurity 5
RM-I190403-01	Istradefylline Impurity 3
RM-I190418-01	Istradefylline Impurity 18
RM-I190411-01	Istradefylline Impurity 11
RM-I190449-01	Istradefylline Impurity 49
RM-I190443-01	Istradefylline Impurity 43
RM-I190442-01	Istradefylline Impurity 42
RM-I190438-01	Istradefylline Impurity 38

Catalog	Name
AR-I01942-01	Istradefylline Impurity 7
AR-I01952-01	Istradefylline Impurity 6
AR-I01946-01	Istradefylline Impurity 3
AR-I01943-01	Istradefylline Impurity 1
AR-I01948-01	Istradefylline Impurity 5
AR-I04182-01	Istradefylline Impurity 10
AR-I01947-01	Istradefylline Impurity 4
AR-I04184-01	Istradefylline Impurity 15
AR-I04183-01	Istradefylline Impurity 14
AR-I01941-01	Istradefylline Dimer Impurity 1