CID 135434732

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

Structural Information

Molecular Formula
C17H13N5O8S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C(=O)N
InChI
InChI=1S/C17H13N5O8S2/c18-13(24)7-2-1-3-8(4-7)32(29,30)22-17(28)19-10-6-31-5-9(10)14-20-11(16(26)27)12(23)15(25)21-14/h1-6,23H,(H2,18,24)(H,26,27)(H2,19,22,28)(H,20,21,25)
InChIKey
PFFHJINXVMMKIG-UHFFFAOYSA-N
Compound name
2-[4-[(3-carbamoylphenyl)sulfonylcarbamoylamino]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

479.02057 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.02785 201.5
[M+Na]+ 502.00979 205.9
[M-H]- 478.01329 204.6
[M+NH4]+ 497.05439 204.5
[M+K]+ 517.98373 200.4
[M+H-H2O]+ 462.01783 193.9
[M+HCOO]- 524.01877 209.4
[M+CH3COO]- 538.03442 231.1
[M+Na-2H]- 499.99524 202.6
[M]+ 479.02002 201.8
[M]- 479.02112 201.8
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.