CID 135463644

Chembl282412

Structural Information

Molecular Formula
C10H10FN5O3
SMILES
C1=C([C@H](O[C@H]1CO)N2C=NC3=C2N=C(NC3=O)N)F
InChI
InChI=1S/C10H10FN5O3/c11-5-1-4(2-17)19-9(5)16-3-13-6-7(16)14-10(12)15-8(6)18/h1,3-4,9,17H,2H2,(H3,12,14,15,18)/t4-,9+/m1/s1
InChIKey
LJAAWMWECCZAGK-MOFOKWOHSA-N
Compound name
2-amino-9-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

267.07678 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08406 155.0
[M+Na]+ 290.06600 167.3
[M-H]- 266.06950 156.1
[M+NH4]+ 285.11060 168.1
[M+K]+ 306.03994 163.0
[M+H-H2O]+ 250.07404 146.4
[M+HCOO]- 312.07498 172.9
[M+CH3COO]- 326.09063 166.7
[M+Na-2H]- 288.05145 157.4
[M]+ 267.07623 155.2
[M]- 267.07733 155.2
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