CID 135538654

Acyclic-7-deazapurine

Structural Information

Molecular Formula
C11H13N5O4
SMILES
C1=C(C2=C(N1COC(CO)CO)N=C(NC2=O)N)C#N
InChI
InChI=1S/C11H13N5O4/c12-1-6-2-16(5-20-7(3-17)4-18)9-8(6)10(19)15-11(13)14-9/h2,7,17-18H,3-5H2,(H3,13,14,15,19)
InChIKey
HESKXPHOZZLDAZ-UHFFFAOYSA-N
Compound name
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

279.09674 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10402 160.3
[M+Na]+ 302.08596 170.5
[M-H]- 278.08946 156.7
[M+NH4]+ 297.13056 171.0
[M+K]+ 318.05990 166.4
[M+H-H2O]+ 262.09400 145.7
[M+HCOO]- 324.09494 174.4
[M+CH3COO]- 338.11059 205.7
[M+Na-2H]- 300.07141 162.5
[M]+ 279.09619 156.1
[M]- 279.09729 156.1
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

patents stripe