CID 1089301

8-(cyclopentylamino)-3-methyl-7-(3-methylbenzyl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C19H23N5O2
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2NC4CCCC4)N(C(=O)NC3=O)C
InChI
InChI=1S/C19H23N5O2/c1-12-6-5-7-13(10-12)11-24-15-16(23(2)19(26)22-17(15)25)21-18(24)20-14-8-3-4-9-14/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,20,21)(H,22,25,26)
InChIKey
DIVKNNHLZCSINH-UHFFFAOYSA-N
Compound name
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

353.18518 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19246 184.2
[M+Na]+ 376.17440 194.2
[M-H]- 352.17790 190.1
[M+NH4]+ 371.21900 195.7
[M+K]+ 392.14834 187.0
[M+H-H2O]+ 336.18244 174.1
[M+HCOO]- 398.18338 202.9
[M+CH3COO]- 412.19903 194.2
[M+Na-2H]- 374.15985 183.7
[M]+ 353.18463 184.9
[M]- 353.18573 184.9
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.