CID 3123489

7-(2-methoxyethyl)-3-methyl-8-((4-methylbenzyl)thio)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C17H20N4O3S
SMILES
CC1=CC=C(C=C1)CSC2=NC3=C(N2CCOC)C(=O)NC(=O)N3C
InChI
InChI=1S/C17H20N4O3S/c1-11-4-6-12(7-5-11)10-25-17-18-14-13(21(17)8-9-24-3)15(22)19-16(23)20(14)2/h4-7H,8-10H2,1-3H3,(H,19,22,23)
InChIKey
GPVGNRUXNBCWEI-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

360.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13288 184.5
[M+Na]+ 383.11482 197.6
[M-H]- 359.11832 187.5
[M+NH4]+ 378.15942 195.7
[M+K]+ 399.08876 190.4
[M+H-H2O]+ 343.12286 176.0
[M+HCOO]- 405.12380 199.0
[M+CH3COO]- 419.13945 212.3
[M+Na-2H]- 381.10027 184.5
[M]+ 360.12505 193.2
[M]- 360.12615 193.2
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.