CID 135434658

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

Structural Information

Molecular Formula
C14H11N5O6S
SMILES
C1=CON=C1CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C14H11N5O6S/c20-10-9(13(22)23)17-11(18-12(10)21)7-4-26-5-8(7)16-14(24)15-3-6-1-2-25-19-6/h1-2,4-5,20H,3H2,(H,22,23)(H2,15,16,24)(H,17,18,21)
InChIKey
CYUOIDWNQRTVTI-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-(1,2-oxazol-3-ylmethylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.043 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05028 180.1
[M+Na]+ 400.03222 188.5
[M-H]- 376.03572 185.7
[M+NH4]+ 395.07682 188.0
[M+K]+ 416.00616 184.9
[M+H-H2O]+ 360.04026 172.4
[M+HCOO]- 422.04120 196.5
[M+CH3COO]- 436.05685 209.8
[M+Na-2H]- 398.01767 180.3
[M]+ 377.04245 183.9
[M]- 377.04355 183.9
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.