CID 3012257

2(1h)-pyrimidinethione, 4-amino-5-bromo-1-(2-deoxy-b-d-erythro-pentofuranosyl)-

Structural Information

Molecular Formula
C9H12BrN3O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=S)N)Br)CO)O
InChI
InChI=1S/C9H12BrN3O3S/c10-4-2-13(9(17)12-8(4)11)7-1-5(15)6(3-14)16-7/h2,5-7,14-15H,1,3H2,(H2,11,12,17)/t5-,6+,7+/m0/s1
InChIKey
OSOVPOHALUDMKE-RRKCRQDMSA-N
Compound name
4-amino-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.97827 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.98555 154.4
[M+Na]+ 343.96749 167.1
[M-H]- 319.97099 159.8
[M+NH4]+ 339.01209 169.9
[M+K]+ 359.94143 154.5
[M+H-H2O]+ 303.97553 153.8
[M+HCOO]- 365.97647 166.2
[M+CH3COO]- 379.99212 197.4
[M+Na-2H]- 341.95294 155.5
[M]+ 320.97772 172.4
[M]- 320.97882 172.4
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.