CID 135434683

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

Structural Information

Molecular Formula
C16H14N4O5S2
SMILES
CC(C1=CC=CS1)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H14N4O5S2/c1-7(10-3-2-4-27-10)17-16(25)18-9-6-26-5-8(9)13-19-11(15(23)24)12(21)14(22)20-13/h2-7,21H,1H3,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKey
YEVKJUTXTGYFMU-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.04056 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.04784 188.2
[M+Na]+ 429.02978 195.6
[M-H]- 405.03328 193.4
[M+NH4]+ 424.07438 197.9
[M+K]+ 445.00372 189.6
[M+H-H2O]+ 389.03782 181.8
[M+HCOO]- 451.03876 199.4
[M+CH3COO]- 465.05441 215.0
[M+Na-2H]- 427.01523 185.6
[M]+ 406.04001 191.0
[M]- 406.04111 191.0
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.