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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.