CID 491302

(2r)-3-[[5-[(4-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]propane-1,2-diol

Structural Information

Molecular Formula
C13H17N7O3S
SMILES
CSC1=NC=NC2=C1C=NN2CC3=CN=NN3COC[C@@H](CO)O
InChI
InChI=1S/C13H17N7O3S/c1-24-13-11-3-17-19(12(11)14-7-15-13)4-9-2-16-18-20(9)8-23-6-10(22)5-21/h2-3,7,10,21-22H,4-6,8H2,1H3/t10-/m1/s1
InChIKey
ZHWXKMNRPONUEF-SNVBAGLBSA-N
Compound name
(2R)-3-[[5-[(4-methylsulfanylpyrazolo[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

351.11136 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11864 176.6
[M+Na]+ 374.10058 187.7
[M-H]- 350.10408 175.0
[M+NH4]+ 369.14518 184.7
[M+K]+ 390.07452 182.7
[M+H-H2O]+ 334.10862 168.1
[M+HCOO]- 396.10956 187.0
[M+CH3COO]- 410.12521 185.5
[M+Na-2H]- 372.08603 176.3
[M]+ 351.11081 184.1
[M]- 351.11191 184.1
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.