Metabolite Linagliptin M487(1)

Name

Linagliptin M487(1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N52MFQ770Z

CAS number

Not Available

Weight

Average: 486.536
Monoisotopic: 486.212786729

Chemical Formula

C₂₅H₂₆N₈O₃

InChI Key

FDZXFXDPHQLSSL-KRWDZBQOSA-N

InChI

InChI=1S/C25H26N8O3/c1-4-5-11-32-21-22(29-24(32)31-12-10-19(34)17(26)13-31)30(3)25(36)33(23(21)35)14-20-27-15(2)16-8-6-7-9-18(16)28-20/h6-9,17H,10-14,26H2,1-3H3/t17-/m0/s1

IUPAC Name

8-[(3S)-3-amino-4-oxopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

[H][C@]1(N)CN(CCC1=O)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C

Reactions

Linagliptin

Linagliptin M487(1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-30e219949b60e3fe868a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0100900000-f9e85855db519bc4ae48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0000900000-dc70bf33bbbd4b4c66f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0100900000-bc8f9d3ed2f6c00ac289
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ti-0581900000-3490930483c3086651e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fu-0634900000-812e35d814ce15df3cff

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.43263	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.82819	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.7407	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81368225

Predicted Properties

Property	Value	Source
Water Solubility	0.0831 mg/mL	ALOGPS
logP	1.84	ALOGPS
logP	2.4	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	17.73	Chemaxon
pKa (Strongest Basic)	7.37	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	130.55 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	133.74 m³·mol^-1	Chemaxon
Polarizability	50.98 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 M487(1)

Structure for Linagliptin M487(1)

Collision Cross Sections (CCS)