CID 3011894

Chembl373117

Structural Information

Molecular Formula
C11H15N5O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3C=N2)N)CO)O)O
InChI
InChI=1S/C11H15N5O4/c1-11(19)7(18)6(3-17)20-10(11)16-9-5(2-15-16)8(12)13-4-14-9/h2,4,6-7,10,17-19H,3H2,1H3,(H2,12,13,14)/t6-,7-,10-,11-/m1/s1
InChIKey
BOXLLSGMYOXBLC-JJHYMCDRSA-N
Compound name
(2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

281.1124 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 160.2
[M+Na]+ 304.10162 171.1
[M-H]- 280.10512 161.2
[M+NH4]+ 299.14622 174.1
[M+K]+ 320.07556 168.0
[M+H-H2O]+ 264.10966 153.2
[M+HCOO]- 326.11060 176.0
[M+CH3COO]- 340.12625 171.2
[M+Na-2H]- 302.08707 163.0
[M]+ 281.11185 161.1
[M]- 281.11295 161.1
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

patents stripe