CID 135434669

2-(4-{[(benzimidazol-2-ylethyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H16N6O5S
SMILES
CC(C1=NC2=CC=CC=C2N1)NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H16N6O5S/c1-8(15-21-10-4-2-3-5-11(10)22-15)20-19(30)23-12-7-31-6-9(12)16-24-13(18(28)29)14(26)17(27)25-16/h2-8,26H,1H3,(H,21,22)(H,28,29)(H2,20,23,30)(H,24,25,27)
InChIKey
JAHOCCZADZSYJA-UHFFFAOYSA-N
Compound name
2-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.0903 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09758 194.9
[M+Na]+ 463.07952 202.3
[M-H]- 439.08302 198.4
[M+NH4]+ 458.12412 200.7
[M+K]+ 479.05346 196.4
[M+H-H2O]+ 423.08756 187.7
[M+HCOO]- 485.08850 206.4
[M+CH3COO]- 499.10415 202.2
[M+Na-2H]- 461.06497 194.2
[M]+ 440.08975 196.6
[M]- 440.09085 196.6
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.