CID 135434721

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

Structural Information

Molecular Formula
C17H14N4O8S2
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H14N4O8S2/c1-29-8-2-4-9(5-3-8)31(27,28)21-17(26)18-11-7-30-6-10(11)14-19-12(16(24)25)13(22)15(23)20-14/h2-7,22H,1H3,(H,24,25)(H2,18,21,26)(H,19,20,23)
InChIKey
AFZJANPCBXUCHV-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(4-methoxyphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.0253 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.03258 199.8
[M+Na]+ 489.01452 205.6
[M-H]- 465.01802 203.7
[M+NH4]+ 484.05912 204.4
[M+K]+ 504.98846 200.1
[M+H-H2O]+ 449.02256 192.3
[M+HCOO]- 511.02350 208.4
[M+CH3COO]- 525.03915 225.3
[M+Na-2H]- 486.99997 201.4
[M]+ 466.02475 203.1
[M]- 466.02585 203.1
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.