CID 135440064

88847-89-6

Structural Information

Molecular Formula
C10H13N5O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O
InChI
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1
InChIKey
HCAJQHYUCKICQH-VPENINKCSA-N
Compound name
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

5976
References

16319
Patents

283.09167 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.098946 160.8
[M+Na]+ 306.080888 171.6
[M-H]- 282.084394 160.7
[M+NH4]+ 301.125493 171.8
[M+K]+ 322.054828 167.2
[M+H-H2O]+ 266.088930 153.7
[M+HCOO]- 328.089871 175.6
[M+CH3COO]- 342.105521 171.0
[M+Na-2H]- 304.066336 161.4
[M]+ 283.09112142 159.5
[M]- 283.09221858 159.5
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