Metabolite Sitagliptin M1 Metabolite

Name

Sitagliptin M1 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

VR8MN4J1VM

CAS number

Not Available

Weight

Average: 487.38
Monoisotopic: 487.074894135

Chemical Formula

C₁₆H₁₅F₆N₅O₄S

InChI Key

AOWQKFDVSZMKPA-SECBINFHSA-N

InChI

InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1

IUPAC Name

(3R)-3-(sulfoamino)-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

SMILES

OS(=O)(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

Reactions

Sitagliptin

Sitagliptin M1 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-5162913981b688bc78b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2001900000-e56dc685dbf6aafebe62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052u-0004900000-bab185ae744231ab9b59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1244900000-1e283fe404f110b0e77d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0958100000-a83ad845f4891d99f39e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0072-2913000000-a1ddad70034742e6d140

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.84218	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.23775	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.15028	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 23977015
ZINC: ZINC000035653128

Predicted Properties

Property	Value	Source
Water Solubility	0.0551 mg/mL	ALOGPS
logP	0.93	ALOGPS
logP	-0.048	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2.3	Chemaxon
pKa (Strongest Basic)	0.67	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	117.42 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	97.78 m³·mol^-1	Chemaxon
Polarizability	38.22 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Sitagliptin M1 Metabolite

Structure for Sitagliptin M1 Metabolite

Collision Cross Sections (CCS)