CID 475574

1-(2'-deoxy-4'-thio-.beta.-d-erythro-pentofuranosyl)-(3-n-methyl-6-azauracil)

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
CN1C(=O)C=NN(C1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C9H13N3O4S/c1-11-7(15)3-10-12(9(11)16)8-2-5(14)6(4-13)17-8/h3,5-6,8,13-14H,2,4H2,1H3/t5-,6+,8+/m0/s1
InChIKey
MMNQUURDDQYDCV-SHYZEUOFSA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-methyl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.06268 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06996 154.5
[M+Na]+ 282.05190 165.1
[M-H]- 258.05540 155.9
[M+NH4]+ 277.09650 168.9
[M+K]+ 298.02584 160.9
[M+H-H2O]+ 242.05994 147.8
[M+HCOO]- 304.06088 167.6
[M+CH3COO]- 318.07653 187.6
[M+Na-2H]- 280.03735 153.1
[M]+ 259.06213 156.2
[M]- 259.06323 156.2
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.