Metabolite 5-aza-2'-deoxyuridine

Name

5-aza-2'-deoxyuridine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

A4T487KX7E

CAS number

Not Available

Weight

Average: 231.208
Monoisotopic: 231.085520531

Chemical Formula

C₈H₁₃N₃O₅

InChI Key

PYSWBWIEIPRUBR-CUWOBHIPSA-N

InChI

InChI=1S/C8H13N3O5/c12-2-5-4(13)1-6(16-5)11-3-9-7(14)10-8(11)15/h3-7,12-14H,1-2H2,(H,10,15)/t4-,5+,6+,7?/m0/s1

IUPAC Name

4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazin-2-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-9810000000-2109ebb00d4657ff4744
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01px-7940000000-d233daf602cfc2124111
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xs-9300000000-c3cd2b075b05135920c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-5067d0f00a53b5ccf4bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-9700000000-f8eb644888780773ca38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aou-9400000000-b03ad9261f6b47cd55eb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	151.4615	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.85707	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.7696	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties