CID 135407362

2-amino-9-[(1r,2s,3s,4s)-2-fluoro-3,4-bis(hydroxymethyl)cyclopentyl]-1h-purin-6-one

Structural Information

Molecular Formula
C12H16FN5O3
SMILES
C1[C@@H]([C@H]([C@@H]([C@@H]1N2C=NC3=C2N=C(NC3=O)N)F)CO)CO
InChI
InChI=1S/C12H16FN5O3/c13-8-6(3-20)5(2-19)1-7(8)18-4-15-9-10(18)16-12(14)17-11(9)21/h4-8,19-20H,1-3H2,(H3,14,16,17,21)/t5-,6-,7-,8+/m1/s1
InChIKey
NRPADUOTYGZFHC-XUTVFYLZSA-N
Compound name
2-amino-9-[(1R,2S,3S,4S)-2-fluoro-3,4-bis(hydroxymethyl)cyclopentyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.12372 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13100 165.3
[M+Na]+ 320.11294 175.9
[M-H]- 296.11644 164.2
[M+NH4]+ 315.15754 178.0
[M+K]+ 336.08688 169.9
[M+H-H2O]+ 280.12098 156.8
[M+HCOO]- 342.12192 180.6
[M+CH3COO]- 356.13757 175.2
[M+Na-2H]- 318.09839 164.4
[M]+ 297.12317 162.8
[M]- 297.12427 162.8
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.