CID 5274170

[(2r,3s,5s)-5-[4-amino-2-oxo-5-(5-phenyl-2-thienyl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxy-tetrahydrofuran-2-yl]methyl 4-methylbenzoate

Structural Information

Molecular Formula
C35H31N3O6S
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)N3C=C(C(=NC3=O)N)C4=CC=C(S4)C5=CC=CC=C5)OC(=O)C6=CC=C(C=C6)C
InChI
InChI=1S/C35H31N3O6S/c1-21-8-12-24(13-9-21)33(39)42-20-28-27(44-34(40)25-14-10-22(2)11-15-25)18-31(43-28)38-19-26(32(36)37-35(38)41)30-17-16-29(45-30)23-6-4-3-5-7-23/h3-17,19,27-28,31H,18,20H2,1-2H3,(H2,36,37,41)/t27-,28+,31-/m0/s1
InChIKey
MUCNYQJBNZLIKI-QXIHQKPUSA-N
Compound name
[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.19336 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.20064 248.6
[M+Na]+ 644.18258 253.6
[M-H]- 620.18608 265.9
[M+NH4]+ 639.22718 248.7
[M+K]+ 660.15652 249.5
[M+H-H2O]+ 604.19062 237.8
[M+HCOO]- 666.19156 261.2
[M+CH3COO]- 680.20721 254.4
[M+Na-2H]- 642.16803 239.5
[M]+ 621.19281 253.4
[M]- 621.19391 253.4
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.