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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.