Metabolite Lamivudine sulfoxide

Name

Lamivudine sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

L0EH965X85

CAS number

Not Available

Weight

Average: 245.256
Monoisotopic: 245.047026545

Chemical Formula

C₈H₁₁N₃O₄S

InChI Key

LJMQAXFNQNADRZ-FYZWQCAOSA-N

InChI

InChI=1S/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16?/m1/s1

IUPAC Name

4-amino-1-[(2S,5R)-2-(hydroxymethyl)-3-oxo-1,3lambda4-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one

SMILES

NC1=NC(=O)N(C=C1)[C@H]1CS(=O)[C@@H](CO)O1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03di-8910000000-0a97c81e597d46d13cec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-0980000000-9e4686e5956dec12c5a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f76-3920000000-dbcd60843ed17d0db67f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-3900000000-bfd0769d45121ee06fae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-a68603dbd855e3cc866a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0292-9610000000-596b6828171257e10c86
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9100000000-3ebd4b06eed6e550d79f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.7237131	predicted	DarkChem Lite v0.1.0
[M-H]-	147.72327	predicted	DeepCCS 1.0 (2019)
[M+H]+	157.2320131	predicted	DarkChem Lite v0.1.0
[M+H]+	150.11884	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.8272131	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.10701	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties