CID 5272839

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

Structural Information

Molecular Formula
C20H23N2O9P
SMILES
CCOP(=O)(OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=C(C(=O)NC2=O)C#CC)O)O)OC3=CC=CC=C3
InChI
InChI=1S/C20H23N2O9P/c1-3-8-13-11-22(20(26)21-18(13)25)19-17(24)16(23)15(30-19)12-29-32(27,28-4-2)31-14-9-6-5-7-10-14/h5-7,9-11,15-17,19,23-24H,4,12H2,1-2H3,(H,21,25,26)/t15-,16-,17+,19-,32?/m1/s1
InChIKey
HIAUHFKLXXCULU-UVMUQVEJSA-N
Compound name
[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phenyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.1141 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12138 197.8
[M+Na]+ 489.10332 205.0
[M-H]- 465.10682 197.9
[M+NH4]+ 484.14792 200.5
[M+K]+ 505.07726 202.0
[M+H-H2O]+ 449.11136 180.3
[M+HCOO]- 511.11230 210.6
[M+CH3COO]- 525.12795 229.0
[M+Na-2H]- 487.08877 194.1
[M]+ 466.11355 195.9
[M]- 466.11465 195.9
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.