CID 449489

5-iodo-2'-deoxyuridine-5'-monophosphate

Structural Information

Molecular Formula
C9H12IN2O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)O
InChI
InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey
WXFYBFRZROJDLL-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

109
Patents

433.9376 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.94488 180.6
[M+Na]+ 456.92682 180.9
[M-H]- 432.93032 173.1
[M+NH4]+ 451.97142 185.4
[M+K]+ 472.90076 185.6
[M+H-H2O]+ 416.93486 168.0
[M+HCOO]- 478.93580 194.5
[M+CH3COO]- 492.95145 203.6
[M+Na-2H]- 454.91227 168.1
[M]+ 433.93705 178.6
[M]- 433.93815 178.6
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