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UP202-56

CAT: 0804-HY-U00226Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-U00226Size:1 Each
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Description
UP202-56 is an adenosine analogue, which is an adenosinergic agonist.
CAS Number
163838-04-8
UNSPSC
12352005
Target
Adenosine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/UP202-56.html
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]1O)C(NC2CC2)=O)N3C4=NC=NC(NCCC(C5=C6)=CN(CC7=C(C=CC(C)=C7)C)C5=CC=C6C)=C4N=C3
Molecular Formula
C33H37N7O4
Molecular Weight
595.69
References & Citations
[1]Honoré P, et al. UP 202-56, an adenosine analogue, selectively acts via A1 receptors to significantly decrease noxiously-evoked spinal c-Fos protein expression. Pain. 1998 Apr;75 (2-3) :281-93.|[2]Camborde, Francois, et al. PHARMACEUTICAL COMBINATION WITH ANALGESIC ACTIVITY, CONTAINING AN ADENOSINERGIC AGONIST AND A COMPOUND SELECTED FROM OPIATES, BENZODIAZEPINES AND NMDA ANTAGONISTS. Patent Application WO/1999/029347.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 129626440
CAS Number163838-04-8
PubChem CID129626440
IUPAC Name2-cyclopropyl-1-[(2S,3S,4R,5R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]-5-methylindol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
Molecular FormulaC34H38N6O4
Molecular Weight594.7
XLogP4.9
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1000
SMILES
CC1=CC(=C(C=C1)C)CN2C=C(C3=C2C=CC(=C3)C)CCNC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)C(=O)CC7CC7)O)O
InChI
InChI=1S/C34H38N6O4/c1-19-4-6-21(3)24(12-19)16-39-15-23(25-13-20(2)5-9-26(25)39)10-11-35-32-28-33(37-17-36-32)40(18-38-28)34-30(43)29(42)31(44-34)27(41)14-22-7-8-22/h4-6,9,12-13,15,17-18,22,29-31,34,42-43H,7-8,10-11,14,16H2,1-3H3,(H,35,36,37)/t29-,30+,31+,34+/m0/s1
InChIKey
JULMZFRVKFLKMZ-IMNMKIORSA-N
Chemical Structure
2D Structure
2D structure of CID 129626440
CAS: 163838-04-8
CID: 129626440
Formula: C34H38N6O4
MW: 594.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass594.29545371
Monoisotopic Mass594.29545371
Topological Polar Surface Area127 Ų
Heavy Atom Count44
Formal Charge0
Complexity1000
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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