CID 470029

4-amino-6-bromo-7-[(1,3-dihydroxy-2-propoxy)methyl]pyrrolo[2,3-d]-pyrimidine-5-carboxamide

Structural Information

Molecular Formula
C11H14BrN5O4
SMILES
C1=NC(=C2C(=C(N(C2=N1)COC(CO)CO)Br)C(=O)N)N
InChI
InChI=1S/C11H14BrN5O4/c12-8-6(10(14)20)7-9(13)15-3-16-11(7)17(8)4-21-5(1-18)2-19/h3,5,18-19H,1-2,4H2,(H2,14,20)(H2,13,15,16)
InChIKey
UMSVUFBXXILEIU-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(1,3-dihydroxypropan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.02292 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03020 167.0
[M+Na]+ 382.01214 177.9
[M-H]- 358.01564 168.1
[M+NH4]+ 377.05674 180.2
[M+K]+ 397.98608 166.1
[M+H-H2O]+ 342.02018 164.2
[M+HCOO]- 404.02112 183.4
[M+CH3COO]- 418.03677 210.1
[M+Na-2H]- 379.99759 170.1
[M]+ 359.02237 186.3
[M]- 359.02347 186.3
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.