CID 11820969

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

Structural Information

Molecular Formula
C17H21F2N6O11P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(NC3=CC=CC=C3)OP(=O)(C(F)(F)P(=O)(O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C17H21F2N6O11P3/c1-10-8-25(16(27)21-15(10)26)14-7-12(22-24-20)13(35-14)9-34-39(33,23-11-5-3-2-4-6-11)36-38(31,32)17(18,19)37(28,29)30/h2-6,8,12-14H,7,9H2,1H3,(H,23,33)(H,31,32)(H,21,26,27)(H2,28,29,30)/t12-,13+,14+,39-/m0/s1
InChIKey
XRXYOBAGUIZXCC-BHYXQAGJSA-N
Compound name
[[[anilino-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.0449 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.05218 216.5
[M+Na]+ 639.03412 223.6
[M-H]- 615.03762 217.7
[M+NH4]+ 634.07872 219.9
[M+K]+ 655.00806 217.6
[M+H-H2O]+ 599.04216 202.6
[M+HCOO]- 661.04310 222.1
[M+CH3COO]- 675.05875 251.9
[M+Na-2H]- 637.01957 234.6
[M]+ 616.04435 231.1
[M]- 616.04545 231.1
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.