CID 5274181

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

Structural Information

Molecular Formula
C29H27N3O6S
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=CSC=C4)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C29H27N3O6S/c1-17-3-7-19(8-4-17)27(33)36-15-24-23(38-28(34)20-9-5-18(2)6-10-20)13-25(37-24)32-14-22(21-11-12-39-16-21)26(30)31-29(32)35/h3-12,14,16,23-25H,13,15H2,1-2H3,(H2,30,31,35)/t23-,24+,25-/m0/s1
InChIKey
SEQAASIPJGXBNK-GVAUOCQISA-N
Compound name
[(2R,3S,5S)-5-(4-amino-2-oxo-5-thiophen-3-ylpyrimidin-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

545.16205 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.16933 230.2
[M+Na]+ 568.15127 236.2
[M-H]- 544.15477 245.0
[M+NH4]+ 563.19587 234.1
[M+K]+ 584.12521 232.7
[M+H-H2O]+ 528.15931 220.7
[M+HCOO]- 590.16025 244.0
[M+CH3COO]- 604.17590 237.6
[M+Na-2H]- 566.13672 222.4
[M]+ 545.16150 235.6
[M]- 545.16260 235.6
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.