CID 3010386

7h-pyrrolo[2,3-d]pyrimidine-4-thiol, 5-bromo-7-beta-d-ribofuranosyl-

Structural Information

Molecular Formula
C11H12BrN3O4S
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC=NC2=S)Br
InChI
InChI=1S/C11H12BrN3O4S/c12-4-1-15(9-6(4)10(20)14-3-13-9)11-8(18)7(17)5(2-16)19-11/h1,3,5,7-8,11,16-18H,2H2,(H,13,14,20)/t5-,7-,8-,11-/m1/s1
InChIKey
JPAXVONCMNIIEJ-IOSLPCCCSA-N
Compound name
5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.97318 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.98046 163.7
[M+Na]+ 383.96240 178.4
[M-H]- 359.96590 168.0
[M+NH4]+ 379.00700 178.9
[M+K]+ 399.93634 165.9
[M+H-H2O]+ 343.97044 165.3
[M+HCOO]- 405.97138 173.1
[M+CH3COO]- 419.98703 176.5
[M+Na-2H]- 381.94785 164.1
[M]+ 360.97263 184.3
[M]- 360.97373 184.3
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.