CID 3010387

Chembl258982

Structural Information

Molecular Formula
C12H14BrN3O4S
SMILES
CSC1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI
InChI=1S/C12H14BrN3O4S/c1-21-11-7-5(13)2-16(10(7)14-4-15-11)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-19H,3H2,1H3/t6-,8-,9-,12-/m1/s1
InChIKey
IRFZERSLBNKSOA-WOUKDFQISA-N
Compound name
(2R,3R,4S,5R)-2-(5-bromo-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.98883 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.99611 167.7
[M+Na]+ 397.97805 182.2
[M-H]- 373.98155 173.1
[M+NH4]+ 393.02265 183.1
[M+K]+ 413.95199 171.0
[M+H-H2O]+ 357.98609 169.0
[M+HCOO]- 419.98703 178.1
[M+CH3COO]- 434.00268 180.8
[M+Na-2H]- 395.96350 168.1
[M]+ 374.98828 190.9
[M]- 374.98938 190.9
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.