CID 513272

Chembl340543

Structural Information

Molecular Formula
C7H11N7O2
SMILES
C([C@@H](CO)O)N1C2=NC(=NC(=C2N=N1)N)N
InChI
InChI=1S/C7H11N7O2/c8-5-4-6(11-7(9)10-5)14(13-12-4)1-3(16)2-15/h3,15-16H,1-2H2,(H4,8,9,10,11)/t3-/m0/s1
InChIKey
NYPAFJQUPVWEOA-VKHMYHEASA-N
Compound name
(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

225.09743 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10471 147.8
[M+Na]+ 248.08665 158.3
[M-H]- 224.09015 144.2
[M+NH4]+ 243.13125 160.2
[M+K]+ 264.06059 154.3
[M+H-H2O]+ 208.09469 139.4
[M+HCOO]- 270.09563 165.8
[M+CH3COO]- 284.11128 189.7
[M+Na-2H]- 246.07210 153.5
[M]+ 225.09688 147.1
[M]- 225.09798 147.1
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

No patent data available for this compound.