CID 5274215

[(2r,3s,5r)-5-[4-amino-2-oxo-5-(2-thienyl)pyrimidin-1-yl]-3-benzoyloxy-tetrahydrofuran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C27H23N3O6S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C3=CC=CS3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H23N3O6S/c28-24-19(22-12-7-13-37-22)15-30(27(33)29-24)23-14-20(36-26(32)18-10-5-2-6-11-18)21(35-23)16-34-25(31)17-8-3-1-4-9-17/h1-13,15,20-21,23H,14,16H2,(H2,28,29,33)/t20-,21+,23+/m0/s1
InChIKey
YSKNJSMCECLJBH-QZNHQXDQSA-N
Compound name
[(2R,3S,5R)-5-(4-amino-2-oxo-5-thiophen-2-ylpyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.13074 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.13802 220.3
[M+Na]+ 540.11996 225.7
[M-H]- 516.12346 234.7
[M+NH4]+ 535.16456 224.8
[M+K]+ 556.09390 222.4
[M+H-H2O]+ 500.12800 210.7
[M+HCOO]- 562.12894 234.8
[M+CH3COO]- 576.14459 228.0
[M+Na-2H]- 538.10541 214.7
[M]+ 517.13019 224.2
[M]- 517.13129 224.2
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.