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Dansyl-NECA

CAT: 0013-GTR19200388-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200388-02Size:50 mg
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Description
Dansyl-NECA is a fluorescent and selective adenosine A1 receptor agonist. It is a valuable research tool for studying receptor localization and dynamics in both in vitro binding assays and live-cell imaging experiments within neuroscience and pharmacology.
CAS Number
219982-12-4
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (NCCCCCCNS (=O) (=O) C=4C5=C (C (N (C) C) =CC=C5) C=CC4) N=CN3) O[C@H] (C (NCC) =O) [C@H]1O
Molecular Formula
C30H40N8O6S
Molecular Weight
640.75
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dansyl-NECA
CAS Number219982-12-4
PubChem CID10009321
IUPAC Name(2S,3S,4R,5R)-5-[6-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular FormulaC30H40N8O6S
Molecular Weight640.8
XLogP2.6
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count45
Formal Charge0
Complexity1070
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)O)O
InChI
InChI=1S/C30H40N8O6S/c1-4-31-29(41)26-24(39)25(40)30(44-26)38-18-35-23-27(33-17-34-28(23)38)32-15-7-5-6-8-16-36-45(42,43)22-14-10-11-19-20(22)12-9-13-21(19)37(2)3/h9-14,17-18,24-26,30,36,39-40H,4-8,15-16H2,1-3H3,(H,31,41)(H,32,33,34)/t24-,25+,26-,30+/m0/s1
InChIKey
CJDPJPUVKHWZHU-YRIIQKNPSA-N
Chemical Structure
2D Structure
2D structure of Dansyl-NECA
CAS: 219982-12-4
CID: 10009321
Formula: C30H40N8O6S
MW: 640.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.8
XLogP32.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass640.27915220
Monoisotopic Mass640.27915220
Topological Polar Surface Area192 Ų
Heavy Atom Count45
Formal Charge0
Complexity1070
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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