CID 188325

5'-deoxy-5'-iodouridine

Structural Information

Molecular Formula
C9H11IN2O5
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CI)O)O
InChI
InChI=1S/C9H11IN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/t4-,6-,7-,8-/m1/s1
InChIKey
NEMNIUYGXIQPPK-XVFCMESISA-N
Compound name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

81
References

222
Patents

353.97128 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.97856 160.0
[M+Na]+ 376.96050 162.4
[M-H]- 352.96400 154.9
[M+NH4]+ 372.00510 168.7
[M+K]+ 392.93444 165.4
[M+H-H2O]+ 336.96854 149.7
[M+HCOO]- 398.96948 171.9
[M+CH3COO]- 412.98513 192.4
[M+Na-2H]- 374.94595 149.7
[M]+ 353.97073 156.5
[M]- 353.97183 156.5
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