CID 5278258

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

Structural Information

Molecular Formula
C22H28N2O4S
SMILES
CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)NC3S2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C22H28N2O4S/c1-2-3-4-5-14-6-8-15(9-7-14)19-10-16-12-24(22(27)23-21(16)29-19)20-11-17(26)18(13-25)28-20/h6-10,12,17-18,20-21,25-26H,2-5,11,13H2,1H3,(H,23,27)/t17-,18+,20+,21?/m0/s1
InChIKey
YIBCGVKQDUVVCS-ICWHHGQHSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)-1,7a-dihydrothieno[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.17697 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18425 199.5
[M+Na]+ 439.16619 205.4
[M-H]- 415.16969 204.3
[M+NH4]+ 434.21079 209.5
[M+K]+ 455.14013 199.7
[M+H-H2O]+ 399.17423 193.1
[M+HCOO]- 461.17517 206.7
[M+CH3COO]- 475.19082 206.9
[M+Na-2H]- 437.15164 192.9
[M]+ 416.17642 200.1
[M]- 416.17752 200.1
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.