Metabolite Linagliptin M476(1)

Name

Linagliptin M476(1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OXY0MZO675

CAS number

Not Available

Weight

Average: 475.509
Monoisotopic: 475.196802313

Chemical Formula

C₂₄H₂₅N₇O₄

InChI Key

FAIWNEHMOQSJPD-UHFFFAOYSA-N

InChI

InChI=1S/C24H25N7O4/c1-4-5-13-30-20-21(28-23(30)25-12-8-11-19(32)33)29(3)24(35)31(22(20)34)14-18-26-15(2)16-9-6-7-10-17(16)27-18/h6-7,9-10H,8,11-14H2,1-3H3,(H,25,28)(H,32,33)

IUPAC Name

4-{[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]amino}butanoic acid

SMILES

CC#CCN1C(NCCCC(O)=O)=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C

Reactions

Linagliptin

Linagliptin CD10604
- Linagliptin CD10604
  
  Linagliptin CD1790
  - Linagliptin CD1790
    
    Linagliptin M490(1) and Linagliptin M506(1)
    - Linagliptin M506(1)
      
      Linagliptin M504(2)
      - Linagliptin M504(2)
        
        Linagliptin M476(1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-e69aef70a827c645c4c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-3c07b398f5bcab544577
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0000900000-c05c131d5aeca02132ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kbe-2645900000-a0901c083dcab31406d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-2004900000-641fd3d7aaf8ba6fddd9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gvp-0139700000-f89c10f6e02e2e9b03ba

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.27089	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.66647	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.93777	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81367350

Predicted Properties

Property	Value	Source
Water Solubility	0.0361 mg/mL	ALOGPS
logP	2.68	ALOGPS
logP	2.37	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.59	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	133.55 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	129.58 m³·mol^-1	Chemaxon
Polarizability	50.16 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Linagliptin M476(1)

Structure for Linagliptin M476(1)

Collision Cross Sections (CCS)