CID 5274214

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

Structural Information

Molecular Formula
C21H21N3O5S
SMILES
CC1=CC=C(C=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=NC3=O)N)C4=CC=CS4
InChI
InChI=1S/C21H21N3O5S/c1-12-4-6-13(7-5-12)20(26)29-15-9-18(28-16(15)11-25)24-10-14(17-3-2-8-30-17)19(22)23-21(24)27/h2-8,10,15-16,18,25H,9,11H2,1H3,(H2,22,23,27)/t15-,16+,18+/m0/s1
InChIKey
XSKRPYXJAOYEMO-LZLYRXPVSA-N
Compound name
[(2R,3S,5R)-5-(4-amino-2-oxo-5-thiophen-2-ylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.12018 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12746 199.3
[M+Na]+ 450.10940 207.2
[M-H]- 426.11290 210.2
[M+NH4]+ 445.15400 208.2
[M+K]+ 466.08334 203.3
[M+H-H2O]+ 410.11744 191.5
[M+HCOO]- 472.11838 213.9
[M+CH3COO]- 486.13403 208.8
[M+Na-2H]- 448.09485 194.0
[M]+ 427.11963 202.8
[M]- 427.12073 202.8
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.