Istradefylline Impurity 3

CAT: 1299-RM-I190403-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I190403-01Size:10 mg

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CAS Number

1453190-01-6

Synonyms

(E) -8- (3,4-dimethoxystyryl) -1,3-diethyl-9-methyl-3,9-dihydro-1H-purine-2,6-dione

Molecular Formula

C20H24N4O4

Molecular Weight

384.44

Target Alternative Name

Istradefylline

Product Name Synonym

(E) -8- (3,4-dimethoxystyryl) -1,3-diethyl-9-methyl-3,9-dihydro-1H-purine-2,6-dione

Chemical Information

8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-9-methylpurine-2,6-dione

CAS Number	1453190-01-6
PubChem CID	169490776
IUPAC Name	8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-9-methylpurine-2,6-dione
Molecular Formula	C20H24N4O4
Molecular Weight	384.4
XLogP	2.5
Topological Polar Surface Area	76.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	613

SMILES

CCN1C2=C(C(=O)N(C1=O)CC)N=C(N2C)/C=C/C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)21-16(22(18)3)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

InChIKey

SQZPAIQKTOGPPA-PKNBQFBNSA-N

Chemical Structure

2D Structure

CAS: 1453190-01-6

CID: 169490776

Formula: C20H24N4O4

MW: 384.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	384.4
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	384.17975526
Monoisotopic Mass	384.17975526
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	613
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-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
RM-I190428-01	Istradefylline Impurity 28

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