CID 16657908

7-deaza-8-azapurine

Structural Information

Molecular Formula
C17H14N4O2
SMILES
COC1=CC=C(C=C1)CN2C3=NC=NC(=C3C=N2)C4=CC=CO4
InChI
InChI=1S/C17H14N4O2/c1-22-13-6-4-12(5-7-13)10-21-17-14(9-20-21)16(18-11-19-17)15-3-2-8-23-15/h2-9,11H,10H2,1H3
InChIKey
SCNPUDCZXNUNQZ-UHFFFAOYSA-N
Compound name
4-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

306.11166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11894 168.2
[M+Na]+ 329.10088 179.7
[M-H]- 305.10438 175.8
[M+NH4]+ 324.14548 180.7
[M+K]+ 345.07482 175.4
[M+H-H2O]+ 289.10892 157.9
[M+HCOO]- 351.10986 189.6
[M+CH3COO]- 365.12551 180.5
[M+Na-2H]- 327.08633 172.7
[M]+ 306.11111 174.0
[M]- 306.11221 174.0
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

patents stripe