CID 3077757

5h-1,2,4-triazolo(3,4-i)purin-5-one, 6,9-dihydro-9-(phenylmethyl)-6-propyl-3-(4-pyridinyl)-

Structural Information

Molecular Formula
C21H19N7O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=NC=C4)N(C=N2)CC5=CC=CC=C5
InChI
InChI=1S/C21H19N7O/c1-2-12-27-19-17(26(14-23-19)13-15-6-4-3-5-7-15)20-25-24-18(28(20)21(27)29)16-8-10-22-11-9-16/h3-11,14H,2,12-13H2,1H3
InChIKey
KUIWRONFPFEIML-UHFFFAOYSA-N
Compound name
9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.1651 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17238 194.7
[M+Na]+ 408.15432 208.1
[M-H]- 384.15782 199.4
[M+NH4]+ 403.19892 202.2
[M+K]+ 424.12826 198.8
[M+H-H2O]+ 368.16236 181.8
[M+HCOO]- 430.16330 211.8
[M+CH3COO]- 444.17895 204.0
[M+Na-2H]- 406.13977 197.7
[M]+ 385.16455 200.9
[M]- 385.16565 200.9
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

patents stripe