CID 135480732

Chembl28018

Structural Information

Molecular Formula
C11H17N5O5
SMILES
C1=NC2=C(N1COCCOC(CO)CO)N=C(NC2=O)N
InChI
InChI=1S/C11H17N5O5/c12-11-14-9-8(10(19)15-11)13-5-16(9)6-20-1-2-21-7(3-17)4-18/h5,7,17-18H,1-4,6H2,(H3,12,14,15,19)
InChIKey
ZCDHQHFNBNJSBJ-UHFFFAOYSA-N
Compound name
2-amino-9-[2-(1,3-dihydroxypropan-2-yloxy)ethoxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.12296 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13024 163.5
[M+Na]+ 322.11218 172.0
[M-H]- 298.11568 159.4
[M+NH4]+ 317.15678 173.7
[M+K]+ 338.08612 168.3
[M+H-H2O]+ 282.12022 154.9
[M+HCOO]- 344.12116 180.2
[M+CH3COO]- 358.13681 197.5
[M+Na-2H]- 320.09763 167.4
[M]+ 299.12241 166.8
[M]- 299.12351 166.8
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.