Metabolite 5-carboxy-2'-deoxyuridine

Name

5-carboxy-2'-deoxyuridine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 272.2115
Monoisotopic: 272.064450748

Chemical Formula

C₁₀H₁₂N₂O₇

InChI Key

GAGYTXTVUMXAOC-XVMARJQXSA-N

InChI

InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7-/m0/s1

IUPAC Name

4-hydroxy-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

SMILES

OC[C@H]1O[C@@H](C[C@@H]1O)N1C=C(C(O)=O)C(O)=NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9150000000-2946360e0e25245c068c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0950000000-a94d6df0f6968b7bc794
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ei-0890000000-4e6834beeb7e5dc07b64
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-0920000000-6cf935780f7d979a8628
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-ac42e2d8f73895f612ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p9-0920000000-665e1faf20650d614de3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dv-1910000000-810c0e7e0f2b5db4543e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.8016014	predicted	DarkChem Lite v0.1.0
[M-H]-	158.12325	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.3012014	predicted	DarkChem Lite v0.1.0
[M+H]+	160.4814	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.5088014	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.07199	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties