CID 5278257

6-(4-butylphenyl)-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,7a-dihydrothieno[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C21H26N2O4S
SMILES
CCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)NC3S2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C21H26N2O4S/c1-2-3-4-13-5-7-14(8-6-13)18-9-15-11-23(21(26)22-20(15)28-18)19-10-16(25)17(12-24)27-19/h5-9,11,16-17,19-20,24-25H,2-4,10,12H2,1H3,(H,22,26)/t16-,17+,19+,20?/m0/s1
InChIKey
STIQOUTUPRQSER-RDNNMJBUSA-N
Compound name
6-(4-butylphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7a-dihydrothieno[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.16132 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16860 195.4
[M+Na]+ 425.15054 201.8
[M-H]- 401.15404 200.4
[M+NH4]+ 420.19514 205.9
[M+K]+ 441.12448 196.3
[M+H-H2O]+ 385.15858 189.2
[M+HCOO]- 447.15952 202.9
[M+CH3COO]- 461.17517 203.3
[M+Na-2H]- 423.13599 189.2
[M]+ 402.16077 195.7
[M]- 402.16187 195.7
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.