CID 11820968

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

Structural Information

Molecular Formula
C12H19F2N6O11P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(NC)OP(=O)(C(F)(F)P(=O)(O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C12H19F2N6O11P3/c1-6-4-20(11(22)17-10(6)21)9-3-7(18-19-15)8(30-9)5-29-34(28,16-2)31-33(26,27)12(13,14)32(23,24)25/h4,7-9H,3,5H2,1-2H3,(H,16,28)(H,26,27)(H,17,21,22)(H2,23,24,25)/t7-,8+,9+,34-/m0/s1
InChIKey
SYNSQXPALWJMDG-LNQYISJTSA-N
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(methylamino)phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.0293 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.03658 205.5
[M+Na]+ 577.01852 211.3
[M-H]- 553.02202 232.7
[M+NH4]+ 572.06312 225.1
[M+K]+ 592.99246 206.4
[M+H-H2O]+ 537.02656 193.1
[M+HCOO]- 599.02750 246.6
[M+CH3COO]- 613.04315 241.1
[M+Na-2H]- 575.00397 223.1
[M]+ 554.02875 215.4
[M]- 554.02985 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.