CID 663964

1,3-dimethyl-7-(4-methylbenzyl)-8-{[2-(4-morpholinyl)ethyl]sulfanyl}-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C21H27N5O3S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCCN4CCOCC4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C21H27N5O3S/c1-15-4-6-16(7-5-15)14-26-17-18(23(2)21(28)24(3)19(17)27)22-20(26)30-13-10-25-8-11-29-12-9-25/h4-7H,8-14H2,1-3H3
InChIKey
KKIZUMXLPKYFJA-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

429.18347 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.19075 206.1
[M+Na]+ 452.17269 217.3
[M-H]- 428.17619 211.8
[M+NH4]+ 447.21729 211.8
[M+K]+ 468.14663 210.6
[M+H-H2O]+ 412.18073 195.4
[M+HCOO]- 474.18167 215.6
[M+CH3COO]- 488.19732 214.4
[M+Na-2H]- 450.15814 202.9
[M]+ 429.18292 212.3
[M]- 429.18402 212.3
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.