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Linagliptin mixture with metformin

CAT: 0013-GTR19223376-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223376-01Size:1 mg
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Description
This research compound is a combination of linagliptin and metformin, designed for investigating type 2 diabetes mellitus. It is utilized in both in vitro and in vivo studies to explore mechanisms of glycemic control, DPP-4 inhibition, and insulin sensitization.
CAS Number
1198772-26-7
Field of Research
Pharmacology & Drug Discovery
Smiles
C (NC (=N) N) (N (C) C) =N.C (C#CC) N1C2=C (N=C1N3C[C@H] (N) CCC3) N (C) C (=O) N (CC4=NC5=C (C (C) =N4) C=CC=C5) C2=O
Molecular Formula
C29H39N13O2
Molecular Weight
601.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Linagliptin; METformin Hydrochloride

See also: Metformin Hydrochloride (has component); Linagliptin (has component); Linagliptin; metformin (has active moiety).

CAS Number1198772-26-7
PubChem CID46861711
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;3-(diaminomethylidene)-1,1-dimethylguanidine
Molecular FormulaC29H39N13O2
Molecular Weight601.7
Topological Polar Surface Area205
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1020
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C.CN(C)C(=N)N=C(N)N
InChI
InChI=1S/C25H28N8O2.C4H11N5/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;1-9(2)4(7)8-3(5)6/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;1-2H3,(H5,5,6,7,8)/t17-;/m1./s1
InChIKey
JQFLARMXIDCGKG-UNTBIKODSA-N
Chemical Structure
2D Structure
2D structure of Linagliptin; METformin Hydrochloride
CAS: 1198772-26-7
CID: 46861711
Formula: C29H39N13O2
MW: 601.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass601.33496754
Monoisotopic Mass601.33496754
Topological Polar Surface Area205 Ų
Heavy Atom Count44
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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