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]+ 354.192456 184.2
[M+Na]+ 376.174398 194.2
[M-H]- 352.177904 190.1
[M+NH4]+ 371.219003 195.7
[M+K]+ 392.148338 187.0
[M+H-H2O]+ 336.182440 174.1
[M+HCOO]- 398.183381 202.9
[M+CH3COO]- 412.199031 194.2
[M+Na-2H]- 374.159846 183.7
[M]+ 353.18463142 184.9
[M]- 353.18572858 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.