CID 512128

Schembl5071995

Structural Information

Molecular Formula
C10H11ClN4O4
SMILES
C1=NC2=C(NN=C2C(=N1)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C10H11ClN4O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)/t3-,7-,8-,9+/m1/s1
InChIKey
QQSLLJOUCAQVSX-KSYZLYKTSA-N
Compound name
(2S,3R,4S,5R)-2-(7-chloro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

286.04688 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05416 159.9
[M+Na]+ 309.03610 171.2
[M-H]- 285.03960 159.4
[M+NH4]+ 304.08070 172.1
[M+K]+ 325.01004 166.3
[M+H-H2O]+ 269.04414 153.0
[M+HCOO]- 331.04508 169.2
[M+CH3COO]- 345.06073 170.3
[M+Na-2H]- 307.02155 160.9
[M]+ 286.04633 161.5
[M]- 286.04743 161.5
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