CID 135435176

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

Structural Information

Molecular Formula
C11H14FN5O5
SMILES
COC1=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/C11H14FN5O5/c1-21-11-15-7-5(8(20)16-11)14-10(13)17(7)9-4(12)6(19)3(2-18)22-9/h3-4,6,9,18-19H,2H2,1H3,(H2,13,14)(H,15,16,20)/t3-,4-,6-,9-/m1/s1
InChIKey
QUCUFJLRGLKEFR-DXTOWSMRSA-N
Compound name
8-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxy-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0979 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10518 167.7
[M+Na]+ 338.08712 179.2
[M-H]- 314.09062 167.8
[M+NH4]+ 333.13172 178.4
[M+K]+ 354.06106 175.4
[M+H-H2O]+ 298.09516 159.6
[M+HCOO]- 360.09610 182.5
[M+CH3COO]- 374.11175 202.0
[M+Na-2H]- 336.07257 167.1
[M]+ 315.09735 168.6
[M]- 315.09845 168.6
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.