CID 135434482

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

Structural Information

Molecular Formula
C19H17N3O8S
SMILES
COC1=CC(=C(C=C1)OC)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H17N3O8S/c1-28-10-3-4-12(29-2)9(7-10)8-30-19(27)20-11-5-6-31-15(11)16-21-13(18(25)26)14(23)17(24)22-16/h3-7,23H,8H2,1-2H3,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
NUDCYFZMTRZWSQ-UHFFFAOYSA-N
Compound name
2-[3-[(2,5-dimethoxyphenyl)methoxycarbonylamino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.07364 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.08092 198.0
[M+Na]+ 470.06286 204.6
[M-H]- 446.06636 202.7
[M+NH4]+ 465.10746 203.9
[M+K]+ 486.03680 200.9
[M+H-H2O]+ 430.07090 189.2
[M+HCOO]- 492.07184 211.5
[M+CH3COO]- 506.08749 223.6
[M+Na-2H]- 468.04831 195.7
[M]+ 447.07309 204.2
[M]- 447.07419 204.2
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.