CID 13097160

Chembl1928894

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CCC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H16N4O4/c1-2-6-8-11(14-4-13-6)16(5-15-8)12-10(19)9(18)7(3-17)20-12/h4-5,7,9-10,12,17-19H,2-3H2,1H3/t7-,9-,10-,12-/m1/s1
InChIKey
AGKGZTUSZIPPRS-UGKPPGOTSA-N
Compound name
(2R,3R,4S,5R)-2-(6-ethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

280.11716 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 162.7
[M+Na]+ 303.10638 173.0
[M-H]- 279.10988 163.5
[M+NH4]+ 298.15098 175.1
[M+K]+ 319.08032 169.8
[M+H-H2O]+ 263.11442 155.1
[M+HCOO]- 325.11536 177.6
[M+CH3COO]- 339.13101 173.5
[M+Na-2H]- 301.09183 163.5
[M]+ 280.11661 165.0
[M]- 280.11771 165.0
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