Metabolite 3'-Aminothymidine

Name

3'-Aminothymidine

Description

Not Available

Structure

Similar Structures

Synonyms

3'-Amino-3'-deoxythymidine / 3’-amino-3’-deoxythimidine

UNII

7W21M0C25B

CAS number

52450-18-7

Weight

Average: 241.247
Monoisotopic: 241.106255975

Chemical Formula

C₁₀H₁₅N₃O₄

InChI Key

ADVCGXWUUOVPPB-XLPZGREQSA-N

InChI

InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

IUPAC Name

1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

SMILES

CC1=CN([C@H]2C[C@H](N)[C@@H](CO)O2)C(=O)NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-0940000000-43d4bbf0666d42c18ade
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-9410000000-431d5fc7b1186a087460
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9410000000-87d795b53821c198692d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-9100000000-29024066a6032103cca6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9810000000-0ecc81f6586b617f0c65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ke9-4910000000-d6e893c8fe7938673fc2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.605	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.00058	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.91312	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties