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NK 1971

CAT: 0013-GTR19193334-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193334-03Size:50 mg
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Description
NK 1971 is a bioactive small molecule compound utilized in biochemical research. It serves as a tool compound for in vitro and in vivo studies, particularly in investigating cellular signaling pathways and potential therapeutic targets within fields such as oncology and immunology.
CAS Number
35020-81-6
Field of Research
Infectious Disease & Virology
Smiles
[O-]C (=O) c1cc (=O) [nH]c (=O) [nH]1.CCCCCCCN1C (C) =CSC1=Cc1scc (C) [n+]1CCCCCCC
Molecular Formula
C28H42N4O4S2
Molecular Weight
562.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

NK 1971
CAS Number35020-81-6
PubChem CID6445418
IUPAC Name2,4-dioxo-1H-pyrimidine-6-carboxylate;(2E)-3-heptyl-2-[(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
Molecular FormulaC28H42N4O4S2
Molecular Weight562.8
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity697
SMILES
CCCCCCCN\1C(=CS/C1=C/C2=[N+](C(=CS2)C)CCCCCCC)C.C1=C(NC(=O)NC1=O)C(=O)[O-]
InChI
InChI=1S/C23H39N2S2.C5H4N2O4/c1-5-7-9-11-13-15-24-20(3)18-26-22(24)17-23-25(21(4)19-27-23)16-14-12-10-8-6-2;8-3-1-2(4(9)10)6-5(11)7-3/h17-19H,5-16H2,1-4H3;1H,(H,9,10)(H2,6,7,8,11)/q+1;/p-1
InChIKey
VXRFQUVQNOPKIM-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of NK 1971
CAS: 35020-81-6
CID: 6445418
Formula: C28H42N4O4S2
MW: 562.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass562.26474818
Monoisotopic Mass562.26474818
Topological Polar Surface Area159 Ų
Heavy Atom Count38
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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