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]+ 378.132736 188.5
[M+Na]+ 400.114678 201.6
[M-H]- 376.118184 191.4
[M+NH4]+ 395.159283 198.8
[M+K]+ 416.088618 194.0
[M+H-H2O]+ 360.122720 179.0
[M+HCOO]- 422.123661 203.9
[M+CH3COO]- 436.139311 218.8
[M+Na-2H]- 398.100126 190.5
[M]+ 377.12491142 196.5
[M]- 377.12600858 196.5
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.