CID 206644

28345-96-2

Structural Information

Molecular Formula
C15H17N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CCO
InChI
InChI=1S/C15H17N5O3/c1-18-13-12(14(22)19(2)15(18)23)20(6-7-21)11(17-13)8-10-4-3-5-16-9-10/h3-5,9,21H,6-8H2,1-2H3
InChIKey
VHTUHGNVVZPWGO-UHFFFAOYSA-N
Compound name
7-(2-hydroxyethyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

315.13315 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14043 174.9
[M+Na]+ 338.12237 188.5
[M-H]- 314.12587 176.7
[M+NH4]+ 333.16697 185.6
[M+K]+ 354.09631 182.0
[M+H-H2O]+ 298.13041 165.0
[M+HCOO]- 360.13135 193.2
[M+CH3COO]- 374.14700 186.0
[M+Na-2H]- 336.10782 178.3
[M]+ 315.13260 181.0
[M]- 315.13370 181.0
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