CID 135434556

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

Structural Information

Molecular Formula
C17H15N3O6S2
SMILES
CC1=C(SC=C1)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H15N3O6S2/c1-8-3-6-27-10(8)2-5-26-17(25)18-9-4-7-28-13(9)14-19-11(16(23)24)12(21)15(22)20-14/h3-4,6-7,21H,2,5H2,1H3,(H,18,25)(H,23,24)(H,19,20,22)
InChIKey
XMOQOVNHHHENHW-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[2-(3-methylthiophen-2-yl)ethoxycarbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.04022 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04750 192.7
[M+Na]+ 444.02944 201.3
[M-H]- 420.03294 198.0
[M+NH4]+ 439.07404 202.4
[M+K]+ 460.00338 195.3
[M+H-H2O]+ 404.03748 186.5
[M+HCOO]- 466.03842 203.8
[M+CH3COO]- 480.05407 215.1
[M+Na-2H]- 442.01489 189.0
[M]+ 421.03967 198.7
[M]- 421.04077 198.7
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.