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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.