CID 5278261

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

Structural Information

Molecular Formula
C25H34N2O4S
SMILES
CCCCCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)NC3S2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C25H34N2O4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)22-13-19-15-27(25(30)26-24(19)32-22)23-14-20(29)21(16-28)31-23/h9-13,15,20-21,23-24,28-29H,2-8,14,16H2,1H3,(H,26,30)/t20-,21+,23+,24?/m0/s1
InChIKey
XCOQCLAZKBEZGW-QNECDRBKSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-octylphenyl)-1,7a-dihydrothieno[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.22394 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23122 211.7
[M+Na]+ 481.21316 216.2
[M-H]- 457.21666 215.9
[M+NH4]+ 476.25776 219.9
[M+K]+ 497.18710 209.9
[M+H-H2O]+ 441.22120 204.8
[M+HCOO]- 503.22214 217.9
[M+CH3COO]- 517.23779 226.3
[M+Na-2H]- 479.19861 203.8
[M]+ 458.22339 213.2
[M]- 458.22449 213.2
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.