Metabolite Linagliptin M506(1)

Name

Linagliptin M506(1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3K1ZY7PE1W

CAS number

Not Available

Weight

Average: 505.535
Monoisotopic: 505.207366997

Chemical Formula

C₂₅H₂₇N₇O₅

InChI Key

XGEHVXIVPMHZNE-UHFFFAOYSA-N

InChI

InChI=1S/C25H27N7O5/c1-4-5-13-31-20-21(29-24(31)26-12-8-11-18(33)23(35)36)30(3)25(37)32(22(20)34)14-19-27-15(2)16-9-6-7-10-17(16)28-19/h6-7,9-10,18,33H,8,11-14H2,1-3H3,(H,26,29)(H,35,36)

IUPAC Name

5-{[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}-2-hydroxypentanoic acid

SMILES

CC#CCN1C(NCCCC(O)C(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	splash10-0a4i-0000290000-1f627cebae9d3f150f8e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000970000-37e33d475bc63488762e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000910000-39f28dd226e06ab5bfad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0104910000-551f75aca4a739e5edbc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0615910000-c911505dcb77eaf93d81
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-0029400000-b283371438e76e5d5187

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.18279	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.57837	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.73282	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81367174

Predicted Properties

Property	Value	Source
Water Solubility	0.046 mg/mL	ALOGPS
logP	2.32	ALOGPS
logP	1.86	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.3	Chemaxon
pKa (Strongest Basic)	1.93	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	153.78 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	135.67 m³·mol^-1	Chemaxon
Polarizability	53.06 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Linagliptin M506(1)

Structure for Linagliptin M506(1)

Collision Cross Sections (CCS)