CID 452173

125073-28-1

Structural Information

Molecular Formula
C10H13ClN6O3
SMILES
C1[C@@H]([C@@H]([C@@H]([C@@H]1N2C3=C(C(=NC(=N3)N)Cl)N=N2)O)O)CO
InChI
InChI=1S/C10H13ClN6O3/c11-8-5-9(14-10(12)13-8)17(16-15-5)4-1-3(2-18)6(19)7(4)20/h3-4,6-7,18-20H,1-2H2,(H2,12,13,14)/t3-,4-,6+,7-/m1/s1
InChIKey
OGDHXDCHRQQLSX-ZCBVHYEASA-N
Compound name
(1S,2R,3R,5R)-3-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

300.07376 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08104 165.5
[M+Na]+ 323.06298 177.1
[M-H]- 299.06648 164.5
[M+NH4]+ 318.10758 177.5
[M+K]+ 339.03692 171.2
[M+H-H2O]+ 283.07102 157.6
[M+HCOO]- 345.07196 176.2
[M+CH3COO]- 359.08761 175.4
[M+Na-2H]- 321.04843 165.3
[M]+ 300.07321 166.2
[M]- 300.07431 166.2
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.