CID 5273983

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

Structural Information

Molecular Formula
C12H13N3O4S2
SMILES
C1[C@@H]([C@H](S[C@H]1N2C(=O)NC(=O)C(=N2)C3=CC=CS3)CO)O
InChI
InChI=1S/C12H13N3O4S2/c16-5-8-6(17)4-9(21-8)15-12(19)13-11(18)10(14-15)7-2-1-3-20-7/h1-3,6,8-9,16-17H,4-5H2,(H,13,18,19)/t6-,8+,9+/m0/s1
InChIKey
QBUGHWNKMDKXOZ-NBEYISGCSA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-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

327.03476 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04204 169.4
[M+Na]+ 350.02398 180.1
[M-H]- 326.02748 173.1
[M+NH4]+ 345.06858 182.5
[M+K]+ 365.99792 173.5
[M+H-H2O]+ 310.03202 164.2
[M+HCOO]- 372.03296 177.7
[M+CH3COO]- 386.04861 179.6
[M+Na-2H]- 348.00943 164.8
[M]+ 327.03421 170.5
[M]- 327.03531 170.5
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.