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CGS 21680 HCl Hydrate

CAT: 0013-GTR19154687-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154687-01Size:5 mg
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Description
CGS 21680 HCl Hydrate
CAS Number
124182-57-6
Product Name Alternative
CGS-21680
Purity
> 98%
Form
Lyophilized
Smiles
O.Cl.CCNC (=O) [C@H]1O[C@H] ([C@H] (O) [C@@H]1O) n2cnc3c (N) nc (NCCc4ccc (CCC (O) =O) cc4) nc23
Molecular Formula
C23H29N7O6.HCl.xH2O
Molecular Weight
554
Storage Conditions
Store lyophilized at -20oC, keep desiccated. In lyophilized form, the chemical is stable for 36 months. In solution, store at -20oC and use within 3 months to prevent loss of potency. Aliquot to avoid multiple freeze/thaw cycles.
Notes
For research use only.

Chemical Information

Cgs 21680

CGS-21680 is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and the hydrogen at position 2 on the adenine is replaced by a 4-(2-carboxyethyl)phenethylamino group. It has a role as an anti-inflammatory agent and an adenosine A2A receptor agonist. It is a member of adenosines, a monocarboxylic acid and a dicarboxylic acid monoamide. It is functionally related to an adenosine.

CAS Number124182-57-6
PubChem CID3086599
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
Molecular FormulaC23H29N7O6
Molecular Weight499.5
XLogP0.5
Topological Polar Surface Area198
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count36
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
InChI
InChI=1S/C23H29N7O6/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)/t16-,17+,18-,22+/m0/s1
InChIKey
PAOANWZGLPPROA-RQXXJAGISA-N
Chemical Structure
2D Structure
2D structure of Cgs 21680
CAS: 124182-57-6
CID: 3086599
Formula: C23H29N7O6
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP30.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass499.21793167
Monoisotopic Mass499.21793167
Topological Polar Surface Area198 Ų
Heavy Atom Count36
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 Count1
Compound Is CanonicalizedYes

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