CID 135434659

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

Structural Information

Molecular Formula
C16H14N4O6S
SMILES
CC(C1=COC=C1)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H14N4O6S/c1-7(8-2-3-26-4-8)17-16(25)18-10-6-27-5-9(10)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
FYROBQZVGRGRMO-UHFFFAOYSA-N
Compound name
2-[4-[1-(furan-3-yl)ethylcarbamoylamino]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

390.06342 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07070 186.1
[M+Na]+ 413.05264 193.2
[M-H]- 389.05614 192.6
[M+NH4]+ 408.09724 194.7
[M+K]+ 429.02658 190.2
[M+H-H2O]+ 373.06068 178.8
[M+HCOO]- 435.06162 202.0
[M+CH3COO]- 449.07727 213.8
[M+Na-2H]- 411.03809 184.4
[M]+ 390.06287 189.6
[M]- 390.06397 189.6
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.