Metabolite Linagliptin M503(1)

Name

Linagliptin M503(1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

24KFS7IE11

CAS number

Not Available

Weight

Average: 502.535
Monoisotopic: 502.207701349

Chemical Formula

C₂₅H₂₆N₈O₄

InChI Key

RGTNITURKUFCGN-OAHLLOKOSA-N

InChI

InChI=1S/C25H26N8O4/c1-3-4-12-32-20-21(29-24(32)31-11-7-8-15(26)13-31)30(2)25(37)33(22(20)34)14-18-27-17-10-6-5-9-16(17)19(28-18)23(35)36/h5-6,9-10,15H,7-8,11-14,26H2,1-2H3,(H,35,36)/t15-/m1/s1

IUPAC Name

2-({8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)quinazoline-4-carboxylic acid

SMILES

[H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(=N1)C(O)=O)C(=O)N2C

Reactions

Linagliptin

Linagliptin M503(1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000190000-d027823a7cf70689fd9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000920000-88e7dc47715953cc0ba6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0000950000-8b22e01d37af2527bb09
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0000910000-a7d0eaa8a65d3d149d4c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f96-1680920000-60927dbbac0b1d08f600
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0011900000-53e4957e0298014c5c99

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.39586	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.79143	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.70396	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81367594

Predicted Properties

Property	Value	Source
Water Solubility	0.0887 mg/mL	ALOGPS
logP	0.85	ALOGPS
logP	0.053	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	0.7	Chemaxon
pKa (Strongest Basic)	9.86	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	150.78 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	135.73 m³·mol^-1	Chemaxon
Polarizability	52.55 Å³	Chemaxon
Number of Rings	5	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 M503(1)

Structure for Linagliptin M503(1)

Collision Cross Sections (CCS)