CID 5273480

565450-77-3

Structural Information

Molecular Formula
C13H19N5O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C)C)CO)O)O
InChI
InChI=1S/C13H19N5O4/c1-13(21)9(20)7(4-19)22-12(13)18-6-16-8-10(17(2)3)14-5-15-11(8)18/h5-7,9,12,19-21H,4H2,1-3H3/t7-,9-,12-,13-/m1/s1
InChIKey
MOIHLLGNDAAJQZ-NHULRPGXSA-N
Compound name
(2R,3R,4R,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

309.1437 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15098 168.1
[M+Na]+ 332.13292 178.2
[M-H]- 308.13642 170.6
[M+NH4]+ 327.17752 181.7
[M+K]+ 348.10686 176.4
[M+H-H2O]+ 292.14096 160.8
[M+HCOO]- 354.14190 184.4
[M+CH3COO]- 368.15755 203.6
[M+Na-2H]- 330.11837 170.2
[M]+ 309.14315 171.8
[M]- 309.14425 171.8
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