CID 9872620

5-bromo-utp

Structural Information

Molecular Formula
C9H14BrN2O15P3
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br
InChI
InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey
IWFHOSULCAJGRM-UAKXSSHOSA-N
Compound name
[[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

2687
Patents

561.879 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.88628 211.6
[M+Na]+ 584.86822 214.4
[M+NH4]+ 579.91282 211.7
[M+K]+ 600.84216 214.7
[M-H]- 560.87172 205.7
[M+Na-2H]- 582.85367 213.8
[M]+ 561.87845 209.6
[M]- 561.87955 209.6
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