CID 503023

5-fluorodeoxyuridine triphosphate

Structural Information

Molecular Formula
C9H14FN2O14P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey
YQOCUTDPKPPQGA-RRKCRQDMSA-N
Compound name
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

599
Patents

485.9642 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.97148 165.0
[M+Na]+ 508.95342 168.7
[M+NH4]+ 503.99802 189.3
[M+K]+ 524.92736 170.4
[M-H]- 484.95692 158.4
[M+Na-2H]- 506.93887 169.2
[M]+ 485.96365 162.7
[M]- 485.96475 162.7
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