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]+ 395.163526 192.3
[M+Na]+ 417.145468 200.0
[M-H]- 393.148974 197.3
[M+NH4]+ 412.190073 202.3
[M+K]+ 433.119408 194.8
[M+H-H2O]+ 377.153510 185.7
[M+HCOO]- 439.154451 203.7
[M+CH3COO]- 453.170101 212.0
[M+Na-2H]- 415.130916 186.1
[M]+ 394.15570142 196.2
[M]- 394.15679858 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.