CID 135446928

2-amino-9-[[(1s,2r)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H12FN5O2
SMILES
C1[C@@H]([C@@]1(CN2C=NC3=C2N=C(NC3=O)N)F)CO
InChI
InChI=1S/C10H12FN5O2/c11-10(1-5(10)2-17)3-16-4-13-6-7(16)14-9(12)15-8(6)18/h4-5,17H,1-3H2,(H3,12,14,15,18)/t5-,10-/m1/s1
InChIKey
FMBFLRBLNCIBJO-GPXNAGAYSA-N
Compound name
2-amino-9-[[(1S,2R)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.0975 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10478 161.1
[M+Na]+ 276.08672 175.2
[M-H]- 252.09022 161.4
[M+NH4]+ 271.13132 171.7
[M+K]+ 292.06066 167.4
[M+H-H2O]+ 236.09476 153.2
[M+HCOO]- 298.09570 179.0
[M+CH3COO]- 312.11135 171.8
[M+Na-2H]- 274.07217 165.8
[M]+ 253.09695 163.2
[M]- 253.09805 163.2
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

No patent data available for this compound.