CID 135459789

(2s)-3-({4-[(4-hydroxypyrazolo[5,4-d]pyrimidinyl)methyl](1,2,3-triazolyl)}methoxy)propane-1,2-diol

Structural Information

Molecular Formula
C12H15N7O4
SMILES
C1=C(N=NN1COC[C@H](CO)O)CN2C3=C(C=N2)C(=O)NC=N3
InChI
InChI=1S/C12H15N7O4/c20-4-9(21)5-23-7-18-2-8(16-17-18)3-19-11-10(1-15-19)12(22)14-6-13-11/h1-2,6,9,20-21H,3-5,7H2,(H,13,14,22)/t9-/m0/s1
InChIKey
OEYCQAXMWSWUDM-VIFPVBQESA-N
Compound name
1-[[1-[[(2S)-2,3-dihydroxypropoxy]methyl]triazol-4-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.11856 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12584 169.9
[M+Na]+ 344.10778 179.8
[M-H]- 320.11128 166.8
[M+NH4]+ 339.15238 177.1
[M+K]+ 360.08172 174.9
[M+H-H2O]+ 304.11582 159.9
[M+HCOO]- 366.11676 183.6
[M+CH3COO]- 380.13241 178.5
[M+Na-2H]- 342.09323 172.3
[M]+ 321.11801 173.4
[M]- 321.11911 173.4
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

No patent data available for this compound.