CID 490401

[[(2r,3r,4s,5r)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

Molecular Formula
C9H13FIN2O14P3
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I
InChI
InChI=1S/C9H13FIN2O14P3/c10-5-6(14)4(25-8(5)13-1-3(11)7(15)12-9(13)16)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,14H,2H2,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t4-,5+,6-,8-/m1/s1
InChIKey
UGOFYLDSQPJIEI-BYPJNBLXSA-N
Compound name
[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

611.86084 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.86812 205.6
[M+Na]+ 634.85006 209.9
[M-H]- 610.85356 203.2
[M+NH4]+ 629.89466 219.7
[M+K]+ 650.82400 203.1
[M+H-H2O]+ 594.85810 192.9
[M+HCOO]- 656.85904 242.8
[M+CH3COO]- 670.87469 231.4
[M+Na-2H]- 632.83551 207.3
[M]+ 611.86029 192.8
[M]- 611.86139 192.8
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.