CID 470026

4,6-diamino-7-[(1,3-dihydroxy-2-propoxy)methyl]pyrrolo[2,3-d]-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C11H14N6O3
SMILES
C1=NC(=C2C(=C(N(C2=N1)COC(CO)CO)N)C#N)N
InChI
InChI=1S/C11H14N6O3/c12-1-7-8-9(13)15-4-16-11(8)17(10(7)14)5-20-6(2-18)3-19/h4,6,18-19H,2-3,5,14H2,(H2,13,15,16)
InChIKey
AZUBMIPFVIHDGO-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(1,3-dihydroxypropan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11273 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12001 160.5
[M+Na]+ 301.10195 170.1
[M-H]- 277.10545 157.5
[M+NH4]+ 296.14655 171.4
[M+K]+ 317.07589 166.6
[M+H-H2O]+ 261.10999 145.4
[M+HCOO]- 323.11093 175.9
[M+CH3COO]- 337.12658 210.6
[M+Na-2H]- 299.08740 162.8
[M]+ 278.11218 155.8
[M]- 278.11328 155.8
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.