CID 5274156

2,4(1h,3h)-pyrimidinedione, 1-(2-deoxy-.alpha.-d-erythro-pentofuranosyl)-5-(3-hexyl-2-thienyl)-

Structural Information

Molecular Formula
C19H26N2O5S
SMILES
CCCCCCC1=C(SC=C1)C2=CN(C(=O)NC2=O)[C@@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C19H26N2O5S/c1-2-3-4-5-6-12-7-8-27-17(12)13-10-21(19(25)20-18(13)24)16-9-14(23)15(11-22)26-16/h7-8,10,14-16,22-23H,2-6,9,11H2,1H3,(H,20,24,25)/t14-,15+,16-/m0/s1
InChIKey
JSGPPOXEOBTJRW-XHSDSOJGSA-N
Compound name
5-(3-hexylthiophen-2-yl)-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15625 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16353 192.3
[M+Na]+ 417.14547 200.0
[M-H]- 393.14897 197.3
[M+NH4]+ 412.19007 202.3
[M+K]+ 433.11941 194.8
[M+H-H2O]+ 377.15351 185.7
[M+HCOO]- 439.15445 203.7
[M+CH3COO]- 453.17010 212.0
[M+Na-2H]- 415.13092 186.1
[M]+ 394.15570 196.2
[M]- 394.15680 196.2
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.