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GSK-J1 sodium

CAT: 0926-XWC83271-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-XWC83271-01Size:25 mg
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CAS Number
1797832-71-3
Smiles
C1CN (CCC2=CC=CC=C21) C3=NC (=NC (=C3) NCCC (=O) [O-]) C4=CC=CC=N4.[Na+]
Molecular Formula
C22H22N5NaO2
Molecular Weight
411.4 g/mol
Controlled
No

Chemical Information

GSK-J1SodiumSalt

LSM-6326 is an organonitrogen heterocyclic compound.

CAS Number1797832-71-3
PubChem CID124202167
IUPAC Namesodium 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
Molecular FormulaC22H22N5NaO2
Molecular Weight411.4
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity524
SMILES
C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)[O-])C4=CC=CC=N4.[Na+]
InChI
InChI=1S/C22H23N5O2.Na/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27;/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26);/q;+1/p-1
InChIKey
RAIROFAAPRKDPT-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of GSK-J1SodiumSalt
CAS: 1797832-71-3
CID: 124202167
Formula: C22H22N5NaO2
MW: 411.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass411.16711924
Monoisotopic Mass411.16711924
Topological Polar Surface Area94.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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