CID 483947

2'-deoxy-5-iodo-4'-thiouridine

Structural Information

Molecular Formula
C9H11IN2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)I)CO)O
InChI
InChI=1S/C9H11IN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey
LILXFAKUXPTIFM-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

33
Patents

369.94843 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.95571 162.6
[M+Na]+ 392.93765 165.2
[M-H]- 368.94115 157.0
[M+NH4]+ 387.98225 172.7
[M+K]+ 408.91159 166.1
[M+H-H2O]+ 352.94569 153.0
[M+HCOO]- 414.94663 170.7
[M+CH3COO]- 428.96228 193.5
[M+Na-2H]- 390.92310 149.3
[M]+ 369.94788 159.5
[M]- 369.94898 159.5
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

patents stripe