Metabolite Linagliptin CD1790

Name

Linagliptin CD1790

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 473.527
Monoisotopic: 473.217537765

Chemical Formula

C₂₅H₂₇N₇O₃

InChI Key

QAHWUJQHJPWQGS-UHFFFAOYSA-N

InChI

InChI=1S/C25H27N7O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(33)14-30)29(3)25(35)32(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11,17,33H,8-9,12-15H2,1-3H3

IUPAC Name

7-(but-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

CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(O)C1

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 GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4j-1221900000-fcdd444d8e6423ceb153
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-53405b80ab31f7be165b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-8832f54fdeeb9f9fa1fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-d9ae51a8313ad2593441
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0000900000-05a0def8e43bb428592a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00tb-0981700000-4baed486fba4d8030355
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fdo-0415900000-8ef64d39d77d68626b8f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	228.4634951	predicted	DarkChem Lite v0.1.0
[M-H]-	206.101	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.4987951	predicted	DarkChem Lite v0.1.0
[M+H]+	208.49655	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.5032951	predicted	DarkChem Lite v0.1.0
[M+Na]+	214.52805	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060809
ChemSpider: 35031793

Predicted Properties

Property	Value	Source
Water Solubility	0.06 mg/mL	ALOGPS
logP	2.7	ALOGPS
logP	2.91	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.87	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	107.69 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	131.77 m³·mol^-1	Chemaxon
Polarizability	51.23 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	No	Chemaxon

Metabolite Linagliptin CD1790

Structure for Linagliptin CD1790

Collision Cross Sections (CCS)