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NECA

CAT: 0013-GTR19157282-05Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19157282-05Size:10 mg
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Description
NECA is an agonist of Adenosine receptor increases cerebral extravasation of fluorescein and low molecular weight dextran independent of blood-brain barrier modulation.
CAS Number
35920-39-9
Product Name Alternative
5'-N-Ethylcarboxamidoadenosine
Purity
>98% (HPLC)
Solubility
DMSO:150 mg/mL (486.55 mM)
Smiles
CCNC (=O) [C@H]1O[C@H] ([C@H] (O) [C@@H]1O) n1cnc2c (N) ncnc12
Molecular Formula
C12H16N6O4
Molecular Weight
308.29
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Neca

N-ethyl-5'-carboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an antineoplastic agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine A1 receptor agonist and an adenosine A2A receptor agonist. It is a member of adenosines and a monocarboxylic acid amide. It is functionally related to an adenosine.

CAS Number35920-39-9
PubChem CID448222
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular FormulaC12H16N6O4
Molecular Weight308.29
XLogP-0.7
Topological Polar Surface Area148
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity426
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
InChIKey
JADDQZYHOWSFJD-FLNNQWSLSA-N
Chemical Structure
2D Structure
2D structure of Neca
CAS: 35920-39-9
CID: 448222
Formula: C12H16N6O4
MW: 308.29
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight308.29
XLogP3-0.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass308.12330301
Monoisotopic Mass308.12330301
Topological Polar Surface Area148 Ų
Heavy Atom Count22
Formal Charge0
Complexity426
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