CID 3013603

[[[[(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]-n-ethyl-phosphonamidic acid

Structural Information

Molecular Formula
C13H21F2N6O11P3
SMILES
CCNP(=O)(C(F)(F)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O
InChI
InChI=1S/C13H21F2N6O11P3/c1-3-17-33(24,25)13(14,15)34(26,27)32-35(28,29)30-6-9-8(19-20-16)4-10(31-9)21-5-7(2)11(22)18-12(21)23/h5,8-10H,3-4,6H2,1-2H3,(H,26,27)(H,28,29)(H2,17,24,25)(H,18,22,23)/t8-,9+,10+/m0/s1
InChIKey
PQCSXQJKAVCPMA-IVZWLZJFSA-N
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-N-ethylphosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.0449 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.05218 208.7
[M+Na]+ 591.03412 214.5
[M-H]- 567.03762 235.9
[M+NH4]+ 586.07872 228.6
[M+K]+ 607.00806 209.4
[M+H-H2O]+ 551.04216 196.3
[M+HCOO]- 613.04310 249.8
[M+CH3COO]- 627.05875 243.9
[M+Na-2H]- 589.01957 226.4
[M]+ 568.04435 218.7
[M]- 568.04545 218.7
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.