CID 513870

640725-73-1

Structural Information

Molecular Formula
C11H16N6O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)N)CO)O)O
InChI
InChI=1S/C11H16N6O4/c1-11(20)6(19)4(2-18)21-9(11)17-3-14-5-7(12)15-10(13)16-8(5)17/h3-4,6,9,18-20H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,9-,11-/m1/s1
InChIKey
KHPCBZYTDJCPHW-GITKWUPZSA-N
Compound name
(2R,3R,4R,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

411
Patents

296.1233 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13058 164.2
[M+Na]+ 319.11252 175.0
[M-H]- 295.11602 165.2
[M+NH4]+ 314.15712 177.1
[M+K]+ 335.08646 171.7
[M+H-H2O]+ 279.12056 157.3
[M+HCOO]- 341.12150 180.4
[M+CH3COO]- 355.13715 174.7
[M+Na-2H]- 317.09797 166.2
[M]+ 296.12275 164.0
[M]- 296.12385 164.0
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