CID 3139390

359906-83-5

Structural Information

Molecular Formula
C17H20ClN5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCO)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H20ClN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-8-3-9-24)10-11-4-6-12(18)7-5-11/h4-7,24H,3,8-10H2,1-2H3,(H,19,20)
InChIKey
SVUAHMAYYPVHBJ-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.12546 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13274 188.1
[M+Na]+ 400.11468 203.4
[M+NH4]+ 395.15928 192.9
[M+K]+ 416.08862 198.2
[M-H]- 376.11818 189.5
[M+Na-2H]- 398.10013 193.1
[M]+ 377.12491 190.8
[M]- 377.12601 190.8
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.