CID 506489

2'-deoxy-2'-(methyldithio)uridine

Structural Information

Molecular Formula
C10H14N2O5S2
SMILES
CSS[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O
InChI
InChI=1S/C10H14N2O5S2/c1-18-19-8-7(15)5(4-13)17-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1
InChIKey
JBJDMPIZUGEBEO-ZOQUXTDFSA-N
Compound name
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methyldisulfanyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.03442 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04170 162.6
[M+Na]+ 329.02364 172.0
[M-H]- 305.02714 164.0
[M+NH4]+ 324.06824 174.6
[M+K]+ 344.99758 166.8
[M+H-H2O]+ 289.03168 157.2
[M+HCOO]- 351.03262 169.3
[M+CH3COO]- 365.04827 192.5
[M+Na-2H]- 327.00909 160.0
[M]+ 306.03387 165.2
[M]- 306.03497 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.