CID 96410

8-azaadenosine

Structural Information

Molecular Formula
C9H12N6O4
SMILES
C1=NC(=C2C(=N1)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1
InChIKey
OAUKGFJQZRGECT-UUOKFMHZSA-N
Compound name
(2R,3R,4S,5R)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

2107
Patents

268.092 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09928 157.7
[M+Na]+ 291.08122 168.4
[M-H]- 267.08472 157.4
[M+NH4]+ 286.12582 168.6
[M+K]+ 307.05516 165.2
[M+H-H2O]+ 251.08926 149.6
[M+HCOO]- 313.09020 172.7
[M+CH3COO]- 327.10585 168.2
[M+Na-2H]- 289.06667 159.6
[M]+ 268.09145 157.9
[M]- 268.09255 157.9
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