CID 3901398

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

Structural Information

Molecular Formula
C18H22N4O3S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(C)O)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C18H22N4O3S/c1-11-5-7-13(8-6-11)9-22-14-15(19-17(22)26-10-12(2)23)20(3)18(25)21(4)16(14)24/h5-8,12,23H,9-10H2,1-4H3
InChIKey
HSIRKIHZKLKHTO-UHFFFAOYSA-N
Compound name
8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.14127 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14855 188.9
[M+Na]+ 397.13049 201.9
[M-H]- 373.13399 192.1
[M+NH4]+ 392.17509 199.6
[M+K]+ 413.10443 195.1
[M+H-H2O]+ 357.13853 180.7
[M+HCOO]- 419.13947 201.9
[M+CH3COO]- 433.15512 217.4
[M+Na-2H]- 395.11594 186.7
[M]+ 374.14072 197.8
[M]- 374.14182 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.