Metabolite 5-hydroxy saxagliptin

Name

5-hydroxy saxagliptin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

PB91NV4HAN

CAS number

Not Available

Weight

Average: 331.4094
Monoisotopic: 331.189591681

Chemical Formula

C₁₈H₂₅N₃O₃

InChI Key

GAWUJFVQGSLSSZ-HREDRMPBSA-N

InChI

InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14+,16?,17?,18?/m0/s1

IUPAC Name

(1R,3R,5R)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

SMILES

[H]C12CC3(O)CC(O)(C1)CC(C2)(C3)[C@H](N)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N

Reactions

Saxagliptin

5-hydroxy saxagliptin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0faa-6900000000-fa9bd810e62ae76bfc89
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-e2ab3bf7ee9dad977361
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-1c411db07996a4398503
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0977000000-91a094843d294ca7b7cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0519000000-1020651e83026e896181
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-8900000000-8dcc46d333c39e03fc98
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9572000000-bac7f3f8d1cb4056f7a4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.0780712	predicted	DarkChem Lite v0.1.0
[M-H]-	178.8875	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.2589712	predicted	DarkChem Lite v0.1.0
[M+H]+	181.34152	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.5415712	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.66446	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061099
ChemSpider: 35031846

Predicted Properties

Property	Value	Source
Water Solubility	11.4 mg/mL	ALOGPS
logP	-0.23	ALOGPS
logP	-1.5	Chemaxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	14.36	Chemaxon
pKa (Strongest Basic)	7.6	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	110.58 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	85.63 m³·mol^-1	Chemaxon
Polarizability	34.62 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 5-hydroxy saxagliptin

Structure for 5-hydroxy saxagliptin

Collision Cross Sections (CCS)