CID 5270525

8-aza-2'-deoxyadenosine

Structural Information

Molecular Formula
C9H12N6O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3N=N2)N)CO)O
InChI
InChI=1S/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H2,10,11,12)/t4-,5+,6+/m0/s1
InChIKey
SWPYSGBHZQYENP-KVQBGUIXSA-N
Compound name
(2R,3S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

49
Patents

252.09709 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10437 153.8
[M+Na]+ 275.08631 164.3
[M-H]- 251.08981 154.3
[M+NH4]+ 270.13091 165.9
[M+K]+ 291.06025 161.3
[M+H-H2O]+ 235.09435 145.2
[M+HCOO]- 297.09529 170.2
[M+CH3COO]- 311.11094 164.8
[M+Na-2H]- 273.07176 156.7
[M]+ 252.09654 154.0
[M]- 252.09764 154.0
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