CID 135435174

8-amino-9-(3-fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C10H12FN5O4
SMILES
C1=NC2=C(C(=O)N1)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N
InChI
InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-7-5(15-10(16)12)8(19)14-2-13-7/h2-4,6,9,17-18H,1H2,(H2,12,15)(H,13,14,19)/t3-,4-,6-,9-/m1/s1
InChIKey
NMQSJRPBCYYKCB-DXTOWSMRSA-N
Compound name
8-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.08734 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09462 160.2
[M+Na]+ 308.07656 171.6
[M-H]- 284.08006 160.0
[M+NH4]+ 303.12116 172.0
[M+K]+ 324.05050 167.4
[M+H-H2O]+ 268.08460 152.1
[M+HCOO]- 330.08554 175.3
[M+CH3COO]- 344.10119 170.8
[M+Na-2H]- 306.06201 160.6
[M]+ 285.08679 159.1
[M]- 285.08789 159.1
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.