CID 3013614

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

Structural Information

Molecular Formula
C17H20F2N5O11P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(C3=CC=CC=C3)O)O)N=[N+]=[N-]
InChI
InChI=1S/C17H20F2N5O11P3/c1-10-8-24(16(26)21-15(10)25)14-7-12(22-23-20)13(34-14)9-33-37(29,30)17(18,19)38(31,32)35-36(27,28)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
CQKNHPVWQMVNPV-BFHYXJOUSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[difluoro-[hydroxy-[hydroxy(phenyl)phosphoryl]oxyphosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.034 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.04128 213.1
[M+Na]+ 624.02322 220.8
[M-H]- 600.02672 214.6
[M+NH4]+ 619.06782 221.6
[M+K]+ 639.99716 213.4
[M+H-H2O]+ 584.03126 199.5
[M+HCOO]- 646.03220 247.3
[M+CH3COO]- 660.04785 246.6
[M+Na-2H]- 622.00867 229.3
[M]+ 601.03345 226.6
[M]- 601.03455 226.6
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.