CID 5271956

5-(1-methoxy-2-iodoethyl)-2'-fluoro-2'-deoxyuridine

Structural Information

Molecular Formula
C12H16FIN2O6
SMILES
COC(CI)C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)F
InChI
InChI=1S/C12H16FIN2O6/c1-21-6(2-14)5-3-16(12(20)15-10(5)19)11-8(13)9(18)7(4-17)22-11/h3,6-9,11,17-18H,2,4H2,1H3,(H,15,19,20)/t6?,7-,8-,9-,11-/m1/s1
InChIKey
KADYVQWJOLNYEE-NFSOJESZSA-N
Compound name
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.00372 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.01100 178.3
[M+Na]+ 452.99294 179.8
[M-H]- 428.99644 171.9
[M+NH4]+ 448.03754 184.2
[M+K]+ 468.96688 183.0
[M+H-H2O]+ 413.00098 166.8
[M+HCOO]- 475.00192 187.5
[M+CH3COO]- 489.01757 207.8
[M+Na-2H]- 450.97839 164.6
[M]+ 430.00317 176.0
[M]- 430.00427 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.