CID 5279535

2,4(1h,3h)-pyrimidinedione, 1-(2,3-di-o-acetyl-.beta.-d-ribofuranosyl)-5-(iodoethynyl)-

Structural Information

Molecular Formula
C15H15IN2O8
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C=C(C(=O)NC2=O)C#CI)CO
InChI
InChI=1S/C15H15IN2O8/c1-7(20)24-11-10(6-19)26-14(12(11)25-8(2)21)18-5-9(3-4-16)13(22)17-15(18)23/h5,10-12,14,19H,6H2,1-2H3,(H,17,22,23)/t10-,11-,12-,14-/m1/s1
InChIKey
LDFWUJYJUDCCAW-HKUMRIAESA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.9873 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.99458 185.1
[M+Na]+ 500.97652 188.0
[M-H]- 476.98002 179.4
[M+NH4]+ 496.02112 188.4
[M+K]+ 516.95046 190.9
[M+H-H2O]+ 460.98456 168.4
[M+HCOO]- 522.98550 190.9
[M+CH3COO]- 537.00115 220.8
[M+Na-2H]- 498.96197 171.1
[M]+ 477.98675 180.7
[M]- 477.98785 180.7
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.