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Regadenoson Impurity 2

CAT: 1299-RM-R050702-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R050702-02Size:25 mg
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CAS Number
313348-31-1
Synonyms
1- (6-amino-9- ((2R,3R,4S,5R) -3,4-dihydroxy-5- (hydroxymethyl) tetrahydrofuran-2-yl) -9H-purin-2-yl) -N, N-dimethyl-1H-pyrazole-4-carboxamide
Molecular Formula
C16H20N8O5
Molecular Weight
404.38
Target Alternative Name
Regadenoson
Product Name Synonym
1- (6-amino-9- ((2R,3R,4S,5R) -3,4-dihydroxy-5- (hydroxymethyl) tetrahydrofuran-2-yl) -9H-purin-2-yl) -N, N-dimethyl-1H-pyrazole-4-carboxamide

Chemical Information

Regadenoson Impurity 2
CAS Number313348-31-1
PubChem CID9887467
IUPAC Name1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N,N-dimethylpyrazole-4-carboxamide
Molecular FormulaC16H20N8O5
Molecular Weight404.38
XLogP-1.3
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity614
SMILES
CN(C)C(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C16H20N8O5/c1-22(2)14(28)7-3-19-24(4-7)16-20-12(17)9-13(21-16)23(6-18-9)15-11(27)10(26)8(5-25)29-15/h3-4,6,8,10-11,15,25-27H,5H2,1-2H3,(H2,17,20,21)/t8-,10-,11-,15-/m1/s1
InChIKey
HGPFIABPLAGCNQ-ORXWAGORSA-N
Chemical Structure
2D Structure
2D structure of Regadenoson Impurity 2
CAS: 313348-31-1
CID: 9887467
Formula: C16H20N8O5
MW: 404.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.38
XLogP3-1.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass404.15566577
Monoisotopic Mass404.15566577
Topological Polar Surface Area178 Ų
Heavy Atom Count29
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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