CID 3011675

Chembl374475

Structural Information

Molecular Formula
C10H12IN5O2
SMILES
CC(CN1C=NC2=C(N=C(N=C21)I)N)OC(=O)C
InChI
InChI=1S/C10H12IN5O2/c1-5(18-6(2)17)3-16-4-13-7-8(12)14-10(11)15-9(7)16/h4-5H,3H2,1-2H3,(H2,12,14,15)
InChIKey
WGSVXHOMHSQCIT-UHFFFAOYSA-N
Compound name
1-(6-amino-2-iodopurin-9-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.00357 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.01085 159.5
[M+Na]+ 383.99279 163.0
[M-H]- 359.99629 152.9
[M+NH4]+ 379.03739 169.4
[M+K]+ 399.96673 166.1
[M+H-H2O]+ 344.00083 147.7
[M+HCOO]- 406.00177 174.6
[M+CH3COO]- 420.01742 205.1
[M+Na-2H]- 381.97824 152.1
[M]+ 361.00302 160.6
[M]- 361.00412 160.6
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.