CID 3012245

Chembl3142431

Structural Information

Molecular Formula
C15H20N2O4S
SMILES
CCCCC1=CC2=CN(C(=O)N=C2S1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C15H20N2O4S/c1-2-3-4-10-5-9-7-17(15(20)16-14(9)22-10)13-6-11(19)12(8-18)21-13/h5,7,11-13,18-19H,2-4,6,8H2,1H3/t11-,12+,13+/m0/s1
InChIKey
ZNORQQGTBXRFHW-YNEHKIRRSA-N
Compound name
6-butyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.11438 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12166 173.0
[M+Na]+ 347.10360 183.4
[M-H]- 323.10710 177.5
[M+NH4]+ 342.14820 188.0
[M+K]+ 363.07754 179.6
[M+H-H2O]+ 307.11164 167.6
[M+HCOO]- 369.11258 186.8
[M+CH3COO]- 383.12823 200.9
[M+Na-2H]- 345.08905 171.1
[M]+ 324.11383 179.1
[M]- 324.11493 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.