CID 3010606

(2r,3s,5r)-5-(2,6-diaminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)tetrahydrofuran-2-carbonitrile

Structural Information

Molecular Formula
C11H13N7O3
SMILES
C1[C@@H]([C@](O[C@H]1N2C=NC3=C(N=C(N=C32)N)N)(CO)C#N)O
InChI
InChI=1S/C11H13N7O3/c12-2-11(3-19)5(20)1-6(21-11)18-4-15-7-8(13)16-10(14)17-9(7)18/h4-6,19-20H,1,3H2,(H4,13,14,16,17)/t5-,6+,11+/m0/s1
InChIKey
UAXOQYIVDJZULU-WGDKSQQYSA-N
Compound name
(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

291.108 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.11528 159.6
[M+Na]+ 314.09722 170.9
[M-H]- 290.10072 159.0
[M+NH4]+ 309.14182 170.8
[M+K]+ 330.07116 166.5
[M+H-H2O]+ 274.10526 144.4
[M+HCOO]- 336.10620 173.2
[M+CH3COO]- 350.12185 168.4
[M+Na-2H]- 312.08267 162.0
[M]+ 291.10745 153.5
[M]- 291.10855 153.5
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