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]+ 312.06488 166.4
[M+Na]+ 334.04682 176.6
[M-H]- 310.05032 171.0
[M+NH4]+ 329.09142 178.2
[M+K]+ 350.02076 172.6
[M+H-H2O]+ 294.05486 160.1
[M+HCOO]- 356.05580 179.0
[M+CH3COO]- 370.07145 177.3
[M+Na-2H]- 332.03227 163.6
[M]+ 311.05705 168.0
[M]- 311.05815 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.