CID 470032

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

Structural Information

Molecular Formula
C11H16N6O4
SMILES
C1=NC(=C2C(=C(N(C2=N1)COC(CO)CO)N)C(=O)N)N
InChI
InChI=1S/C11H16N6O4/c12-8-6-7(10(14)20)9(13)17(11(6)16-3-15-8)4-21-5(1-18)2-19/h3,5,18-19H,1-2,4,13H2,(H2,14,20)(H2,12,15,16)
InChIKey
CXTDQTHAVMULHE-UHFFFAOYSA-N
Compound name
4,6-diamino-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

296.1233 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13058 163.3
[M+Na]+ 319.11252 171.3
[M-H]- 295.11602 161.6
[M+NH4]+ 314.15712 174.8
[M+K]+ 335.08646 168.4
[M+H-H2O]+ 279.12056 155.2
[M+HCOO]- 341.12150 182.5
[M+CH3COO]- 355.13715 206.9
[M+Na-2H]- 317.09797 165.1
[M]+ 296.12275 163.1
[M]- 296.12385 163.1
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.