CID 510571

[(2r,3s,5r)-5-(5-benzyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C16H19N2O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CC3=CC=CC=C3)COP(=O)(O)O)O
InChI
InChI=1S/C16H19N2O8P/c19-12-7-14(26-13(12)9-25-27(22,23)24)18-8-11(15(20)17-16(18)21)6-10-4-2-1-3-5-10/h1-5,8,12-14,19H,6-7,9H2,(H,17,20,21)(H2,22,23,24)/t12-,13+,14+/m0/s1
InChIKey
ZJPWXRDQGVJJPT-BFHYXJOUSA-N
Compound name
[(2R,3S,5R)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.0879 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09518 186.7
[M+Na]+ 421.07712 192.3
[M-H]- 397.08062 188.8
[M+NH4]+ 416.12172 192.5
[M+K]+ 437.05106 190.2
[M+H-H2O]+ 381.08516 175.8
[M+HCOO]- 443.08610 204.8
[M+CH3COO]- 457.10175 210.4
[M+Na-2H]- 419.06257 185.2
[M]+ 398.08735 187.1
[M]- 398.08845 187.1
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.