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1-epi-Regadenoson

CAT: 0804-HY-Z9063Size: 1 EachDry Ice: NoHazardous: No
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Description
1-epi-Regadenoson is an αisomer impurity of Regadenoson which is a highly selective adenosine A2A receptor agonist[1].
CAS Number
2015222-31-6
UNSPSC
12352005
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-epi-regadenoson.html
Solubility
10 mM in DMSO
Smiles
NC1=C2C(N([C@@]3([H])O[C@@H]([C@H]([C@H]3O)O)CO)C=N2)=NC(N4C=C(C=N4)C(NC)=O)=N1
Molecular Formula
C15H18N8O5
Molecular Weight
390.35
References & Citations
[1]Alpha isomer impurity of regadenoson and preparation method and use thereof. CN105968156 (Compound 1)
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-epi-Regadenoson
CAS Number2015222-31-6
PubChem CID92021929
IUPAC Name1-[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
Molecular FormulaC15H18N8O5
Molecular Weight390.35
XLogP-1.5
Topological Polar Surface Area186
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity587
SMILES
CNC(=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/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14+/m1/s1
InChIKey
LZPZPHGJDAGEJZ-UUAIRXRESA-N
Chemical Structure
2D Structure
2D structure of 1-epi-Regadenoson
CAS: 2015222-31-6
CID: 92021929
Formula: C15H18N8O5
MW: 390.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.35
XLogP3-1.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass390.14001570
Monoisotopic Mass390.14001570
Topological Polar Surface Area186 Ų
Heavy Atom Count28
Formal Charge0
Complexity587
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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