CID 5273982

1,2,4-triazine-3,5(2h,4h)-dione, 2-(2-deoxy-b-d-erythro-pentofuranosyl)-6-(2-thienyl)-

Structural Information

Molecular Formula
C12H13N3O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C(=O)NC(=O)C(=N2)C3=CC=CS3)CO)O
InChI
InChI=1S/C12H13N3O5S/c16-5-7-6(17)4-9(20-7)15-12(19)13-11(18)10(14-15)8-2-1-3-21-8/h1-3,6-7,9,16-17H,4-5H2,(H,13,18,19)/t6-,7+,9+/m0/s1
InChIKey
GMYPYFRQOLNVPY-LKEWCRSYSA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-yl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.0576 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.064876 166.4
[M+Na]+ 334.046818 176.6
[M-H]- 310.050324 171.0
[M+NH4]+ 329.091423 178.2
[M+K]+ 350.020758 172.6
[M+H-H2O]+ 294.054860 160.1
[M+HCOO]- 356.055801 179.0
[M+CH3COO]- 370.071451 177.3
[M+Na-2H]- 332.032266 163.6
[M]+ 311.05705142 168.0
[M]- 311.05814858 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.