CID 647508

3-methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione

Structural Information

Molecular Formula
C19H24N4O2S
SMILES
CCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H24N4O2S/c1-3-4-8-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)
InChIKey
ZNKHQWGJWCXYRV-UHFFFAOYSA-N
Compound name
3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

372.162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16928 190.8
[M+Na]+ 395.15122 205.6
[M+NH4]+ 390.19582 196.5
[M+K]+ 411.12516 197.2
[M-H]- 371.15472 192.4
[M+Na-2H]- 393.13667 195.8
[M]+ 372.16145 193.8
[M]- 372.16255 193.8
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.