CID 513225

Chembl3142710

Structural Information

Molecular Formula
C17H18FN2O8P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)F)O
InChI
InChI=1S/C17H18FN2O8P/c1-9-3-2-4-10-7-25-29(24,28-15(9)10)26-8-13-12(21)5-14(27-13)20-6-11(18)16(22)19-17(20)23/h2-4,6,12-14,21H,5,7-8H2,1H3,(H,19,22,23)/t12-,13+,14+,29?/m0/s1
InChIKey
DBYXXPDVBXGZQA-XDBDKROASA-N
Compound name
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.0785 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08578 194.9
[M+Na]+ 451.06772 203.6
[M-H]- 427.07122 200.7
[M+NH4]+ 446.11232 201.5
[M+K]+ 467.04166 203.6
[M+H-H2O]+ 411.07576 183.1
[M+HCOO]- 473.07670 211.0
[M+CH3COO]- 487.09235 222.0
[M+Na-2H]- 449.05317 193.0
[M]+ 428.07795 197.3
[M]- 428.07905 197.3
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.