CID 3153001

476481-85-3

Structural Information

Molecular Formula
C19H24N4O3S
SMILES
CC(CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C19H24N4O3S/c1-13(24)12-27-18-20-16-15(17(25)22(3)19(26)21(16)2)23(18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,24H,7,10-12H2,1-3H3
InChIKey
PKKJRYQWRZBIJY-UHFFFAOYSA-N
Compound name
8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

388.15692 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16420 192.7
[M+Na]+ 411.14614 204.5
[M-H]- 387.14964 195.4
[M+NH4]+ 406.19074 202.6
[M+K]+ 427.12008 197.4
[M+H-H2O]+ 371.15418 184.0
[M+HCOO]- 433.15512 205.5
[M+CH3COO]- 447.17077 218.9
[M+Na-2H]- 409.13159 190.9
[M]+ 388.15637 201.5
[M]- 388.15747 201.5
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.