CID 5279536

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

Structural Information

Molecular Formula
C15H15BrN2O8
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C=C(C(=O)NC2=O)C#CBr)CO
InChI
InChI=1S/C15H15BrN2O8/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
TYRFGLXOAGXKTN-HKUMRIAESA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.0012 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.00848 176.1
[M+Na]+ 452.99042 188.2
[M-H]- 428.99392 177.7
[M+NH4]+ 448.03502 184.8
[M+K]+ 468.96436 178.0
[M+H-H2O]+ 412.99846 167.8
[M+HCOO]- 474.99940 186.7
[M+CH3COO]- 489.01505 219.5
[M+Na-2H]- 450.97587 174.2
[M]+ 430.00065 190.5
[M]- 430.00175 190.5
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.