Metabolite Linagliptin M531(1)

Name

Linagliptin M531(1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

YM71J8YOY3

CAS number

Not Available

Weight

Average: 530.589
Monoisotopic: 530.239001478

Chemical Formula

C₂₇H₃₀N₈O₄

InChI Key

YPUTXYAMPNLRKZ-LJQANCHMSA-N

InChI

InChI=1S/C27H30N8O4/c1-17-20-10-4-5-11-21(20)30-22(28-17)16-35-25(38)23-24(32(3)27(35)39)31-26(34(23)13-6-7-14-36)33-12-8-9-19(15-33)29-18(2)37/h4-5,10-11,19,36H,8-9,12-16H2,1-3H3,(H,29,37)/t19-/m1/s1

IUPAC Name

N-[(3R)-1-[7-(4-hydroxybut-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl]acetamide

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000090000-470ab115e9479347dde0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2200900000-f175c553c3da5b406907
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000290000-80af7f7699d2edddde15
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014m-8300930000-cd0a610398802dc023e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f8c-0443980000-7647108bec36cb6f899a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-2203910000-1f96458b368966eb9f45

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.50217	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.89772	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.81026	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81368536

Predicted Properties

Property	Value	Source
Water Solubility	0.0698 mg/mL	ALOGPS
logP	2.02	ALOGPS
logP	1.42	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.19	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	136.79 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	144.65 m³·mol^-1	Chemaxon
Polarizability	56.52 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 M531(1)

Structure for Linagliptin M531(1)

Collision Cross Sections (CCS)