CID 3013601

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

Structural Information

Molecular Formula
C11H17F2N6O11P3
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)(N)O)O)N=[N+]=[N-]
InChI
InChI=1S/C11H17F2N6O11P3/c1-5-3-19(10(21)16-9(5)20)8-2-6(17-18-14)7(29-8)4-28-33(26,27)30-32(24,25)11(12,13)31(15,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,27)(H3,15,22,23)(H,16,20,21)/t6-,7+,8+/m0/s1
InChIKey
JYUXVXXZWSQKPF-XLPZGREQSA-N
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.0136 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.02088 202.2
[M+Na]+ 563.00282 207.9
[M-H]- 539.00632 202.2
[M+NH4]+ 558.04742 215.8
[M+K]+ 578.97676 203.6
[M+H-H2O]+ 523.01086 189.9
[M+HCOO]- 585.01180 238.0
[M+CH3COO]- 599.02745 237.9
[M+Na-2H]- 560.98827 219.7
[M]+ 540.01305 212.2
[M]- 540.01415 212.2
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.