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CGS 21680 Hydrochloride

CAT: 0931-T6441-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T6441-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
124431-80-7
Target
Adenosine Receptor
Related Pathways
Neuroscience, GPCR/G Protein
Purity
0.9953
Bioactivity
CGS 21680 Hydrochloride (CGS 21680 HCl) (IC50=22 nM), an adenosine receptor agonist, exhibits 140-fold potency in A2 receptor over A1 receptor.
Smiles
Cl.CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Molecular Formula
C23H29N7O6·HCl
Molecular Weight
535.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CGS 21680 Hydrochloride
CAS Number124431-80-7
PubChem CID10256643
IUPAC Name3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrochloride
Molecular FormulaC23H30ClN7O6
Molecular Weight536.0
Topological Polar Surface Area198
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity754
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O.Cl
InChI
InChI=1S/C23H29N7O6.ClH/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H/t16-,17+,18-,22+;/m0./s1
InChIKey
QPHVMNOEKKJYJO-MJWSIIAUSA-N
Chemical Structure
2D Structure
2D structure of CGS 21680 Hydrochloride
CAS: 124431-80-7
CID: 10256643
Formula: C23H30ClN7O6
MW: 536.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.0
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass535.1946094
Monoisotopic Mass535.1946094
Topological Polar Surface Area198 Ų
Heavy Atom Count37
Formal Charge0
Complexity754
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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