CID 3005555

5-(2,2-diiodo-1-methoxy-ethyl)-1-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H16I2N2O6
SMILES
COC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)C(I)I
InChI
InChI=1S/C12H16I2N2O6/c1-21-9(10(13)14)5-3-16(12(20)15-11(5)19)8-2-6(18)7(4-17)22-8/h3,6-10,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7+,8+,9?/m0/s1
InChIKey
MEWLMGNFGGWCOV-VCWZQCKKSA-N
Compound name
5-(2,2-diiodo-1-methoxyethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.9098 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.91708 183.1
[M+Na]+ 560.89902 175.6
[M-H]- 536.90252 173.0
[M+NH4]+ 555.94362 184.0
[M+K]+ 576.87296 185.5
[M+H-H2O]+ 520.90706 170.2
[M+HCOO]- 582.90800 186.9
[M+CH3COO]- 596.92365 218.8
[M+Na-2H]- 558.88447 164.4
[M]+ 537.90925 178.5
[M]- 537.91035 178.5
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.