CID 135434640

5,6-dihydroxy-2-(4-{[(1,3-thiazol-4-ylethyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H13N5O5S2
SMILES
CC(C1=CSC=N1)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H13N5O5S2/c1-6(8-3-27-5-16-8)17-15(25)18-9-4-26-2-7(9)12-19-10(14(23)24)11(21)13(22)20-12/h2-6,21H,1H3,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKey
YGICVFRFUYHPAK-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[1-(1,3-thiazol-4-yl)ethylcarbamoylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0358 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04308 186.5
[M+Na]+ 430.02502 194.3
[M-H]- 406.02852 190.8
[M+NH4]+ 425.06962 194.9
[M+K]+ 445.99896 188.4
[M+H-H2O]+ 390.03306 179.9
[M+HCOO]- 452.03400 196.9
[M+CH3COO]- 466.04965 215.0
[M+Na-2H]- 428.01047 184.3
[M]+ 407.03525 189.4
[M]- 407.03635 189.4
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.