CID 135434500

5,6-dihydroxy-2-[3-(tetrahydrofuran-3-ylmethoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H15N3O7S
SMILES
C1COCC1COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H15N3O7S/c19-10-9(14(21)22)17-12(18-13(10)20)11-8(2-4-26-11)16-15(23)25-6-7-1-3-24-5-7/h2,4,7,19H,1,3,5-6H2,(H,16,23)(H,21,22)(H,17,18,20)
InChIKey
VIOUZICLCYRHIS-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(oxolan-3-ylmethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.06308 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07036 182.2
[M+Na]+ 404.05230 187.9
[M-H]- 380.05580 187.4
[M+NH4]+ 399.09690 191.3
[M+K]+ 420.02624 185.6
[M+H-H2O]+ 364.06034 175.5
[M+HCOO]- 426.06128 194.5
[M+CH3COO]- 440.07693 207.7
[M+Na-2H]- 402.03775 179.0
[M]+ 381.06253 184.0
[M]- 381.06363 184.0
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.