CID 491304

(2s)-3-[[4-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]propane-1,2-diol

Structural Information

Molecular Formula
C12H16N8O3
SMILES
C1=C(N=NN1COC[C@H](CO)O)CN2C3=NC=NC(=C3C=N2)N
InChI
InChI=1S/C12H16N8O3/c13-11-10-1-16-20(12(10)15-6-14-11)3-8-2-19(18-17-8)7-23-5-9(22)4-21/h1-2,6,9,21-22H,3-5,7H2,(H2,13,14,15)/t9-/m0/s1
InChIKey
DIVFBQJZPAOWBQ-VIFPVBQESA-N
Compound name
(2S)-3-[[4-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.13452 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14180 169.4
[M+Na]+ 343.12374 179.0
[M-H]- 319.12724 167.3
[M+NH4]+ 338.16834 177.1
[M+K]+ 359.09768 174.5
[M+H-H2O]+ 303.13178 159.1
[M+HCOO]- 365.13272 184.9
[M+CH3COO]- 379.14837 178.3
[M+Na-2H]- 341.10919 172.5
[M]+ 320.13397 172.7
[M]- 320.13507 172.7
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

No patent data available for this compound.