CID 135443291

(2r,3s,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)tetrahydrofuran-2-carbonitrile

Structural Information

Molecular Formula
C11H12N6O4
SMILES
C1[C@@H]([C@](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)(CO)C#N)O
InChI
InChI=1S/C11H12N6O4/c12-2-11(3-18)5(19)1-6(21-11)17-4-14-7-8(17)15-10(13)16-9(7)20/h4-6,18-19H,1,3H2,(H3,13,15,16,20)/t5-,6+,11+/m0/s1
InChIKey
NJDJNJGZSLFBLG-WGDKSQQYSA-N
Compound name
(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

292.092 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09928 159.8
[M+Na]+ 315.08122 171.7
[M-H]- 291.08472 158.5
[M+NH4]+ 310.12582 170.8
[M+K]+ 331.05516 166.7
[M+H-H2O]+ 275.08926 145.1
[M+HCOO]- 337.09020 172.1
[M+CH3COO]- 351.10585 168.6
[M+Na-2H]- 313.06667 162.0
[M]+ 292.09145 154.2
[M]- 292.09255 154.2
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