CID 3005967

4-amino-5-bromo-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2-thione

Structural Information

Molecular Formula
C9H12BrN3O4S
SMILES
C1=C(C(=NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)Br
InChI
InChI=1S/C9H12BrN3O4S/c10-3-1-13(9(18)12-7(3)11)8-6(16)5(15)4(2-14)17-8/h1,4-6,8,14-16H,2H2,(H2,11,12,18)/t4-,5-,6+,8-/m1/s1
InChIKey
LFHFPMYLWAMDBZ-MNCSTQPFSA-N
Compound name
4-amino-5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.97318 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.98046 157.4
[M+Na]+ 359.96240 169.9
[M-H]- 335.96590 161.6
[M+NH4]+ 355.00700 171.6
[M+K]+ 375.93634 157.1
[M+H-H2O]+ 319.97044 156.8
[M+HCOO]- 381.97138 167.7
[M+CH3COO]- 395.98703 198.9
[M+Na-2H]- 357.94785 157.6
[M]+ 336.97263 175.3
[M]- 336.97373 175.3
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.