Metabolite Linagliptin M489(1)

Name
Linagliptin M489(1)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
K7LRO6HCA0
CAS number
Not Available
Weight
Average: 488.552
Monoisotopic: 488.228436794
Chemical Formula
C25H28N8O3
InChI Key
MREQTPLJIIFUIK-QGZVFWFLSA-N
InChI
InChI=1S/C25H28N8O3/c1-16-18-9-3-4-10-19(18)28-20(27-16)15-33-23(35)21-22(30(2)25(33)36)29-24(32(21)12-5-6-13-34)31-11-7-8-17(26)14-31/h3-4,9-10,17,34H,7-8,11-15,26H2,1-2H3/t17-/m1/s1
IUPAC Name
8-[(3R)-3-aminopiperidin-1-yl]-7-(4-hydroxybut-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)CCCN(C1)C1=NC2=C(N1CC#CCO)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-a24d6fa17a3efb1189ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0000900000-280ee890e82c84028faa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-56dd201fe14a8f7d60d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0690300000-40d104e1ba26160d0191
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-1441900000-a6cbccdb0eed95410b5d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0341900000-ab4bcb69e0eeed2511e3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.39473
predicted
DeepCCS 1.0 (2019)
[M+H]+206.79028
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.78404
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0879 mg/mLALOGPS
logP1.72ALOGPS
logP1.54Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.28Chemaxon
pKa (Strongest Basic)9.86Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area133.71 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity135.21 m3·mol-1Chemaxon
Polarizability52 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon