CID 135434679

5,6-dihydroxy-2-(4-{[(2-(2-pyridyl)ethyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H15N5O5S
SMILES
C1=CC=NC(=C1)CCNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H15N5O5S/c23-13-12(16(25)26)21-14(22-15(13)24)10-7-28-8-11(10)20-17(27)19-6-4-9-3-1-2-5-18-9/h1-3,5,7-8,23H,4,6H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
OOGRIPSMJIPFIT-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(2-pyridin-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.07938 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.08666 187.7
[M+Na]+ 424.06860 194.1
[M-H]- 400.07210 191.0
[M+NH4]+ 419.11320 193.8
[M+K]+ 440.04254 187.9
[M+H-H2O]+ 384.07664 178.6
[M+HCOO]- 446.07758 201.4
[M+CH3COO]- 460.09323 216.3
[M+Na-2H]- 422.05405 187.9
[M]+ 401.07883 188.2
[M]- 401.07993 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.