CID 3013608

[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[difluoro-[hydroxy(phenoxy)phosphoryl]methyl]phosphinic acid

Structural Information

Molecular Formula
C17H20F2N5O12P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)OC3=CC=CC=C3)O)N=[N+]=[N-]
InChI
InChI=1S/C17H20F2N5O12P3/c1-10-8-24(16(26)21-15(10)25)14-7-12(22-23-20)13(34-14)9-33-39(31,32)36-38(29,30)17(18,19)37(27,28)35-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,21,25,26)/t12-,13+,14+/m0/s1
InChIKey
HLVVRMBYHCUJOG-BFHYXJOUSA-N
Compound name
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[difluoro-[hydroxy(phenoxy)phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.02893 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.03621 215.1
[M+Na]+ 640.01815 222.4
[M-H]- 616.02165 216.6
[M+NH4]+ 635.06275 218.4
[M+K]+ 655.99209 215.1
[M+H-H2O]+ 600.02619 201.6
[M+HCOO]- 662.02713 220.8
[M+CH3COO]- 676.04278 248.9
[M+Na-2H]- 638.00360 231.2
[M]+ 617.02838 227.7
[M]- 617.02948 227.7
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.