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1-epi-Regadenoson ethyl ester

CAT: 0804-HY-Z9064Size: 1 EachDry Ice: NoHazardous: No
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Description
1-epi-Regadenoson ethyl ester is an intermediate in the synthesis of αisomer impurity of Regadenoson which is a highly selective adenosine A2A receptor agonist[1].
CAS Number
2015222-44-1
UNSPSC
12352005
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-epi-regadenoson-ethyl-ester.html
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@@](O[C@@H]([C@H]1O)CO)([H])N2C3=NC(N4C=C(C=N4)C(OCC)=O)=NC(N)=C3N=C2
Molecular Formula
C16H19N7O6
Molecular Weight
405.37
References & Citations
[1]Alpha isomer impurity of regadenoson and preparation method and use thereof. CN105968156 (Compound 6)
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-epi-Regadenoson ethyl ester
CAS Number2015222-44-1
PubChem CID134488601
IUPAC Nameethyl 1-[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
Molecular FormulaC16H19N7O6
Molecular Weight405.37
XLogP-0.5
Topological Polar Surface Area184
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity602
SMILES
CCOC(=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/C16H19N7O6/c1-2-28-15(27)7-3-19-23(4-7)16-20-12(17)9-13(21-16)22(6-18-9)14-11(26)10(25)8(5-24)29-14/h3-4,6,8,10-11,14,24-26H,2,5H2,1H3,(H2,17,20,21)/t8-,10-,11-,14+/m1/s1
InChIKey
ZPVLTIXYQGANFL-PYUPQCDSSA-N
Chemical Structure
2D Structure
2D structure of 1-epi-Regadenoson ethyl ester
CAS: 2015222-44-1
CID: 134488601
Formula: C16H19N7O6
MW: 405.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.37
XLogP3-0.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass405.13968135
Monoisotopic Mass405.13968135
Topological Polar Surface Area184 Ų
Heavy Atom Count29
Formal Charge0
Complexity602
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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