CID 16729003

Chembl2263381

Structural Information

Molecular Formula
C18H20FN5O5
SMILES
COC1=CC(=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)F
InChI
InChI=1S/C18H20FN5O5/c1-28-10-3-2-9(11(19)4-10)5-20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(6-25)29-18/h2-4,7-8,12,14-15,18,25-27H,5-6H2,1H3,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKey
RJOQSHQIDHXUMC-SCFUHWHPSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[(2-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.14484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15212 190.8
[M+Na]+ 428.13406 200.0
[M-H]- 404.13756 194.1
[M+NH4]+ 423.17866 197.5
[M+K]+ 444.10800 195.4
[M+H-H2O]+ 388.14210 180.8
[M+HCOO]- 450.14304 205.0
[M+CH3COO]- 464.15869 199.3
[M+Na-2H]- 426.11951 190.0
[M]+ 405.14429 193.4
[M]- 405.14539 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.