CID 3010291

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

Structural Information

Molecular Formula
C11H12N6O3
SMILES
C1[C@@H]([C@](O[C@H]1N2C=NC3=C(N=CN=C32)N)(CO)C#N)O
InChI
InChI=1S/C11H12N6O3/c12-2-11(3-18)6(19)1-7(20-11)17-5-16-8-9(13)14-4-15-10(8)17/h4-7,18-19H,1,3H2,(H2,13,14,15)/t6-,7+,11+/m0/s1
InChIKey
VULVVXJCXNIUHO-MVKOHCKWSA-N
Compound name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

276.09708 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10436 154.9
[M+Na]+ 299.08630 166.5
[M-H]- 275.08980 154.3
[M+NH4]+ 294.13090 167.0
[M+K]+ 315.06024 161.9
[M+H-H2O]+ 259.09434 139.5
[M+HCOO]- 321.09528 168.3
[M+CH3COO]- 335.11093 164.2
[M+Na-2H]- 297.07175 158.1
[M]+ 276.09653 149.8
[M]- 276.09763 149.8
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