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2-Hexynyl-5'-N-ethylcarboxamidoadenosine

CAT: 0572-TRC-H325500-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H325500-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
141018-30-6
Synonyms
2-Hexynyl-5'-N-ethylcarboxamidoadenosine; 2-Hexynyl-NECA; HENECA;
Hazard Statement
No Data Available
Smiles
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Molecular Formula
C18H24N6O4
Molecular Weight
388.42
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Hexynyl-5'-N-ethylcarboxamidoadenosine

adenosine receptor agonist

CAS Number141018-30-6
PubChem CID164437
IUPAC Name(2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular FormulaC18H24N6O4
Molecular Weight388.4
XLogP0.8
Topological Polar Surface Area148
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity622
SMILES
CCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC)O)O)N
InChI
InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
InChIKey
FDEACFAXFCKCHZ-MOROJQBDSA-N
Chemical Structure
2D Structure
2D structure of 2-Hexynyl-5'-N-ethylcarboxamidoadenosine
CAS: 141018-30-6
CID: 164437
Formula: C18H24N6O4
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP30.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass388.18590327
Monoisotopic Mass388.18590327
Topological Polar Surface Area148 Ų
Heavy Atom Count28
Formal Charge0
Complexity622
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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