CID 482585

2-[1-(2,3-dihydroxypropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylpropanamide

Structural Information

Molecular Formula
C12H17N5O4S
SMILES
CC(C(=O)N)SC1=NC=NC2=C1C=NN2COCC(CO)O
InChI
InChI=1S/C12H17N5O4S/c1-7(10(13)20)22-12-9-2-16-17(11(9)14-5-15-12)6-21-4-8(19)3-18/h2,5,7-8,18-19H,3-4,6H2,1H3,(H2,13,20)
InChIKey
QUKACDNADVPENK-UHFFFAOYSA-N
Compound name
2-[1-(2,3-dihydroxypropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.10013 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10741 170.6
[M+Na]+ 350.08935 178.0
[M-H]- 326.09285 167.6
[M+NH4]+ 345.13395 180.7
[M+K]+ 366.06329 174.5
[M+H-H2O]+ 310.09739 162.8
[M+HCOO]- 372.09833 181.4
[M+CH3COO]- 386.11398 204.4
[M+Na-2H]- 348.07480 170.8
[M]+ 327.09958 175.4
[M]- 327.10068 175.4
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.