CID 5272841

[(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (4-nitrophenyl) phenyl phosphate

Structural Information

Molecular Formula
C24H22N3O11P
SMILES
CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(OC3=CC=CC=C3)OC4=CC=C(C=C4)[N+](=O)[O-])O)O
InChI
InChI=1S/C24H22N3O11P/c1-2-6-15-13-26(24(31)25-22(15)30)23-21(29)20(28)19(36-23)14-35-39(34,37-17-7-4-3-5-8-17)38-18-11-9-16(10-12-18)27(32)33/h3-5,7-13,19-21,23,28-29H,14H2,1H3,(H,25,30,31)/t19-,20-,21+,23-,39?/m1/s1
InChIKey
YRAAVXNDUYUTTO-XUZFLJTHSA-N
Compound name
[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) phenyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.0992 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.10648 221.8
[M+Na]+ 582.08842 225.5
[M-H]- 558.09192 224.3
[M+NH4]+ 577.13302 218.9
[M+K]+ 598.06236 218.7
[M+H-H2O]+ 542.09646 206.3
[M+HCOO]- 604.09740 234.2
[M+CH3COO]- 618.11305 238.3
[M+Na-2H]- 580.07387 221.3
[M]+ 559.09865 216.3
[M]- 559.09975 216.3
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

No patent data available for this compound.