CID 135434709

2-(4-{[((1s,2r)-2-hydroxyindanyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H16N4O6S
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O)O
InChI
InChI=1S/C19H16N4O6S/c24-12-5-8-3-1-2-4-9(8)13(12)22-19(29)20-11-7-30-6-10(11)16-21-14(18(27)28)15(25)17(26)23-16/h1-4,6-7,12-13,24-25H,5H2,(H,27,28)(H2,20,22,29)(H,21,23,26)/t12-,13+/m1/s1
InChIKey
GMXSENYUMFTABE-OLZOCXBDSA-N
Compound name
5-hydroxy-2-[4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.07904 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08632 192.3
[M+Na]+ 451.06826 198.6
[M-H]- 427.07176 197.1
[M+NH4]+ 446.11286 201.1
[M+K]+ 467.04220 193.5
[M+H-H2O]+ 411.07630 186.0
[M+HCOO]- 473.07724 204.5
[M+CH3COO]- 487.09289 200.1
[M+Na-2H]- 449.05371 190.5
[M]+ 428.07849 192.7
[M]- 428.07959 192.7
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.