CID 135434684

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

Structural Information

Molecular Formula
C14H11N5O5S2
SMILES
C1=C(SC=N1)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C14H11N5O5S2/c20-10-9(13(22)23)18-11(19-12(10)21)7-3-25-4-8(7)17-14(24)16-2-6-1-15-5-26-6/h1,3-5,20H,2H2,(H,22,23)(H2,16,17,24)(H,18,19,21)
InChIKey
OKAWVYARDOPASW-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(1,3-thiazol-5-ylmethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.02017 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02745 182.2
[M+Na]+ 416.00939 191.0
[M-H]- 392.01289 186.6
[M+NH4]+ 411.05399 191.3
[M+K]+ 431.98333 184.5
[M+H-H2O]+ 376.01743 175.6
[M+HCOO]- 438.01837 194.0
[M+CH3COO]- 452.03402 211.2
[M+Na-2H]- 413.99484 181.2
[M]+ 393.01962 185.3
[M]- 393.02072 185.3
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.