CID 5278260

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

Structural Information

Molecular Formula
C24H32N2O4S
SMILES
CCCCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)NC3S2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C24H32N2O4S/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)21-12-18-14-26(24(29)25-23(18)31-21)22-13-19(28)20(15-27)30-22/h8-12,14,19-20,22-23,27-28H,2-7,13,15H2,1H3,(H,25,29)/t19-,20+,22+,23?/m0/s1
InChIKey
BQFAPIZPSUPXNC-VSJOJGROSA-N
Compound name
6-(4-heptylphenyl)-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

444.20828 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.21556 207.7
[M+Na]+ 467.19750 212.6
[M-H]- 443.20100 212.1
[M+NH4]+ 462.24210 216.4
[M+K]+ 483.17144 206.6
[M+H-H2O]+ 427.20554 200.9
[M+HCOO]- 489.20648 214.2
[M+CH3COO]- 503.22213 214.2
[M+Na-2H]- 465.18295 200.2
[M]+ 444.20773 208.8
[M]- 444.20883 208.8
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.