CID 3153005

7-(2-chlorobenzyl)-8-((3-hydroxypropyl)amino)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C16H18ClN5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCO)CC3=CC=CC=C3Cl
InChI
InChI=1S/C16H18ClN5O3/c1-21-13-12(14(24)20-16(21)25)22(15(19-13)18-7-4-8-23)9-10-5-2-3-6-11(10)17/h2-3,5-6,23H,4,7-9H2,1H3,(H,18,19)(H,20,24,25)
InChIKey
RBSOAIJTLOABOD-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

363.1098 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11708 183.3
[M+Na]+ 386.09902 197.9
[M+NH4]+ 381.14362 187.9
[M+K]+ 402.07296 193.1
[M-H]- 362.10252 184.1
[M+Na-2H]- 384.08447 188.3
[M]+ 363.10925 185.6
[M]- 363.11035 185.6
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.

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No patent data available for this compound.