Metabolite Emtricitabine O-glucuronide (M-II)

Name

Emtricitabine O-glucuronide (M-II)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 425.38
Monoisotopic: 425.090428573

Chemical Formula

C₁₄H₂₀FN₃O₉S

InChI Key

CDCYFEXJOCFURZ-XSXWBARCSA-N

InChI

InChI=1S/C14H20FN3O9S/c15-4-1-18(14(24)17-11(4)16)5-3-28-6(26-5)2-25-13-9(21)7(19)8(20)10(27-13)12(22)23/h1,5-10,12-13,19-23H,2-3H2,(H2,16,17,24)/t5-,6+,7?,8?,9?,10?,13?/m0/s1

IUPAC Name

4-amino-1-[(2R,5S)-2-({[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-1,3-oxathiolan-5-yl]-5-fluoro-1,2-dihydropyrimidin-2-one

SMILES

NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](COC2OC(C(O)O)C(O)C(O)C2O)O1

Reactions

Emtricitabine

Emtricitabine O-glucuronide (M-II)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0280900000-4fe16f711fd15edfe9da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kmi-0014900000-6ff35a7fed32fae64bbf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0274900000-405b8dfa6de31dbe3066
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-3976200000-6f1abc4686ac2fe153ec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053r-0943200000-04a25ac835a62068f8b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3952000000-d87ff475ce39d7e51d1c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.85707	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.2151	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.83995	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	37.5 mg/mL	ALOGPS
logP	-1.4	ALOGPS
logP	-3	Chemaxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	11.28	Chemaxon
pKa (Strongest Basic)	1.58	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	187.53 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	88.81 m³·mol^-1	Chemaxon
Polarizability	37.63 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Emtricitabine O-glucuronide (M-II)

Structure for Emtricitabine O-glucuronide (M-II)

Collision Cross Sections (CCS)