CID 3008139

Schembl18483533

Structural Information

Molecular Formula
C11H15N5O4
SMILES
CC1=NC(=C2C=NN(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C11H15N5O4/c1-4-14-9(12)5-2-13-16(10(5)15-4)11-8(19)7(18)6(3-17)20-11/h2,6-8,11,17-19H,3H2,1H3,(H2,12,14,15)/t6-,7-,8-,11-/m1/s1
InChIKey
BCYCXVUXJLRUKT-KCGFPETGSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

281.1124 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 163.0
[M+Na]+ 304.10162 173.6
[M-H]- 280.10512 164.0
[M+NH4]+ 299.14622 175.0
[M+K]+ 320.07556 170.3
[M+H-H2O]+ 264.10966 155.6
[M+HCOO]- 326.11060 178.6
[M+CH3COO]- 340.12625 173.7
[M+Na-2H]- 302.08707 163.4
[M]+ 281.11185 163.8
[M]- 281.11295 163.8
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