Regadenoson Impurity 12

CAT: 1299-RM-R050712-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R050712-02Size:25 mg

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CAS Number

1702334-23-3

Synonyms

1- (6-amino-7H-purin-2-yl) -N-methyl-1H-pyrazole-4-carboxamide

Molecular Formula

C10H10N8O

Molecular Weight

258.24

Target Alternative Name

Regadenoson

Product Name Synonym

1- (6-amino-7H-purin-2-yl) -N-methyl-1H-pyrazole-4-carboxamide

Chemical Information

1-(6-amino-7H-purin-2-yl)-N-methylpyrazole-4-carboxamide

CAS Number	1702334-23-3
PubChem CID	147086279
IUPAC Name	1-(6-amino-7H-purin-2-yl)-N-methylpyrazole-4-carboxamide
Molecular Formula	C10H10N8O
Molecular Weight	258.24
XLogP	-0.7
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	352

SMILES

CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N=CN3)N

InChI

InChI=1S/C10H10N8O/c1-12-9(19)5-2-15-18(3-5)10-16-7(11)6-8(17-10)14-4-13-6/h2-4H,1H3,(H,12,19)(H3,11,13,14,16,17)

InChIKey

BHWYSTZZDWSYQL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1702334-23-3

CID: 147086279

Formula: C10H10N8O

MW: 258.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	258.24
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	258.09775697
Monoisotopic Mass	258.09775697
Topological Polar Surface Area	127 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes