CID 3008125

65174-95-0

Structural Information

Molecular Formula
C12H15N5O5
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O
InChI
InChI=1S/C12H15N5O5/c1-5(19)21-9-8(20)6(2-18)22-12(9)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18,20H,2H2,1H3,(H2,13,14,15)/t6-,8-,9+,12-/m1/s1
InChIKey
WEPFJYPAGFIIKF-QRKAXHLRSA-N
Compound name
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

309.10733 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11461 167.5
[M+Na]+ 332.09655 176.9
[M-H]- 308.10005 169.5
[M+NH4]+ 327.14115 178.6
[M+K]+ 348.07049 174.9
[M+H-H2O]+ 292.10459 159.5
[M+HCOO]- 354.10553 183.7
[M+CH3COO]- 368.12118 201.8
[M+Na-2H]- 330.08200 167.8
[M]+ 309.10678 170.0
[M]- 309.10788 170.0
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