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 184.3
[M+Na]+ 376.17440 197.6
[M+NH4]+ 371.21900 189.9
[M+K]+ 392.14834 194.8
[M-H]- 352.17790 187.6
[M+Na-2H]- 374.15985 190.2
[M]+ 353.18463 186.9
[M]- 353.18573 186.9
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.