CID 452276

5'-o-triphosphomethyl-3-fdt

Structural Information

Molecular Formula
C11H18FN2O13P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)F
InChI
InChI=1S/C11H18FN2O13P3/c1-6-3-14(11(16)13-10(6)15)9-2-7(12)8(25-9)4-24-5-28(17,18)26-30(22,23)27-29(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,17,18)(H,22,23)(H,13,15,16)(H2,19,20,21)/t7-,8+,9+/m0/s1
InChIKey
ZYJUSNQMBUQVGJ-DJLDLDEBSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

498.00058 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.00786 194.3
[M+Na]+ 520.98980 196.5
[M-H]- 496.99330 196.8
[M+NH4]+ 516.03440 195.1
[M+K]+ 536.96374 200.2
[M+H-H2O]+ 480.99784 180.3
[M+HCOO]- 542.99878 220.6
[M+CH3COO]- 557.01443 226.2
[M+Na-2H]- 518.97525 194.8
[M]+ 498.00003 188.2
[M]- 498.00113 188.2
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.