CID 135434606

2-(3-{[(2-{[(tert-butoxy)carbonylamino]methyl}phenyl)methoxy]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H24N4O8S
SMILES
CC(C)(C)OC(=O)NCC1=CC=CC=C1COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C23H24N4O8S/c1-23(2,3)35-21(32)24-10-12-6-4-5-7-13(12)11-34-22(33)25-14-8-9-36-17(14)18-26-15(20(30)31)16(28)19(29)27-18/h4-9,28H,10-11H2,1-3H3,(H,24,32)(H,25,33)(H,30,31)(H,26,27,29)
InChIKey
XZXXEBYEQGHFIV-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxycarbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.13878 217.3
[M+Na]+ 539.12072 220.4
[M-H]- 515.12422 221.3
[M+NH4]+ 534.16532 219.7
[M+K]+ 555.09466 217.2
[M+H-H2O]+ 499.12876 208.4
[M+HCOO]- 561.12970 228.1
[M+CH3COO]- 575.14535 238.2
[M+Na-2H]- 537.10617 215.7
[M]+ 516.13095 221.6
[M]- 516.13205 221.6
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.