Metabolite Linagliptin M490(1)

Name

Linagliptin M490(1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 489.536
Monoisotopic: 489.212452377

Chemical Formula

C₂₅H₂₇N₇O₄

InChI Key

DGVYUAILSQZNGN-UHFFFAOYSA-N

InChI

InChI=1S/C25H27N7O4/c1-16-18-9-3-4-10-19(18)27-20(26-16)15-32-23(35)21-22(29(2)25(32)36)28-24(31(21)12-5-6-13-33)30-11-7-8-17(34)14-30/h3-4,9-10,17,33-34H,7-8,11-15H2,1-2H3

IUPAC Name

7-(4-hydroxybut-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CN1C2=C(N(CC#CCO)C(=N2)N2CCCC(O)C2)C(=O)N(CC2=NC3=CC=CC=C3C(C)=N2)C1=O

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	splash10-0006-0000900000-556f3d91dc2677c3414f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0000900000-f23990ae9909e3e65a3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0000900000-45e1ed4f27df1a4ddf89
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-0690300000-f8bc39c006fdf0e3eeba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gvo-0331900000-c63f1298902ad5305381
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-022c-0351900000-c8429424ac37c972937d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.80931	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.2049	predicted	DeepCCS 1.0 (2019)
[M+Na]+	215.11742	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.108 mg/mL	ALOGPS
logP	1.66	ALOGPS
logP	1.65	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.18	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	127.92 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	133.55 m³·mol^-1	Chemaxon
Polarizability	51.55 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Linagliptin M490(1)

Structure for Linagliptin M490(1)

Collision Cross Sections (CCS)