CID 135435175

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

Structural Information

Molecular Formula
C10H11ClFN5O4
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)Cl)N=C2N)F)O)O
InChI
InChI=1S/C10H11ClFN5O4/c11-9-15-6-4(7(20)16-9)14-10(13)17(6)8-3(12)5(19)2(1-18)21-8/h2-3,5,8,18-19H,1H2,(H2,13,14)(H,15,16,20)/t2-,3-,5-,8-/m1/s1
InChIKey
LZARVDKMPYOLCI-YOUMAJLPSA-N
Compound name
8-amino-2-chloro-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

319.04837 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05565 167.3
[M+Na]+ 342.03759 180.1
[M-H]- 318.04109 167.2
[M+NH4]+ 337.08219 178.8
[M+K]+ 358.01153 174.6
[M+H-H2O]+ 302.04563 159.7
[M+HCOO]- 364.04657 177.6
[M+CH3COO]- 378.06222 177.7
[M+Na-2H]- 340.02304 166.4
[M]+ 319.04782 168.3
[M]- 319.04892 168.3
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.