CID 135434133

Chembl473682

Structural Information

Molecular Formula
C10H10FN5O2S
SMILES
C1=C([C@H](S[C@H]1CO)N2C=NC3=C2N=C(NC3=O)N)F
InChI
InChI=1S/C10H10FN5O2S/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
SWNBTENWDRLOJC-MOFOKWOHSA-N
Compound name
2-amino-9-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

283.05392 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06120 157.7
[M+Na]+ 306.04314 170.8
[M-H]- 282.04664 158.4
[M+NH4]+ 301.08774 172.6
[M+K]+ 322.01708 164.5
[M+H-H2O]+ 266.05118 150.4
[M+HCOO]- 328.05212 171.8
[M+CH3COO]- 342.06777 169.2
[M+Na-2H]- 304.02859 157.2
[M]+ 283.05337 158.7
[M]- 283.05447 158.7
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