CID 49768038

[[[(2r,3r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]amino]phosphonic acid

Structural Information

Molecular Formula
C9H14F2N4O9P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(NP(=O)(O)O)O)O)(F)F
InChI
InChI=1S/C9H14F2N4O9P2/c10-9(11)6(16)4(3-23-26(21,22)14-25(18,19)20)24-7(9)15-2-1-5(12)13-8(15)17/h1-2,4,6-7,16H,3H2,(H2,12,13,17)(H4,14,18,19,20,21,22)/t4-,6-,7-/m1/s1
InChIKey
NSLKAEJRKLCPAQ-QPPQHZFASA-N
Compound name
[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

422.02042 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.02770 180.9
[M+Na]+ 445.00964 186.0
[M-H]- 421.01314 176.2
[M+NH4]+ 440.05424 187.4
[M+K]+ 460.98358 187.1
[M+H-H2O]+ 405.01768 168.8
[M+HCOO]- 467.01862 202.7
[M+CH3COO]- 481.03427 219.3
[M+Na-2H]- 442.99509 182.6
[M]+ 422.01987 178.6
[M]- 422.02097 178.6
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.