CID 135435173

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

Structural Information

Molecular Formula
C10H13FN6O4
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)F)O)O
InChI
InChI=1S/C10H13FN6O4/c11-3-5(19)2(1-18)21-8(3)17-6-4(14-10(17)13)7(20)16-9(12)15-6/h2-3,5,8,18-19H,1H2,(H2,13,14)(H3,12,15,16,20)/t2-,3-,5-,8-/m1/s1
InChIKey
OXIIKVOYIYKBGN-YOUMAJLPSA-N
Compound name
2,8-diamino-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

300.09824 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10552 164.8
[M+Na]+ 323.08746 176.1
[M-H]- 299.09096 164.7
[M+NH4]+ 318.13206 175.6
[M+K]+ 339.06140 171.6
[M+H-H2O]+ 283.09550 156.6
[M+HCOO]- 345.09644 180.3
[M+CH3COO]- 359.11209 174.9
[M+Na-2H]- 321.07291 164.3
[M]+ 300.09769 162.5
[M]- 300.09879 162.5
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.