CID 5274376

(2r,3r,4s,5r)-2-[1-[(3-fluorophenyl)methoxy]-6-imino-purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C17H19FN5O5
SMILES
C1=CC(=CC(=C1)F)CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C17H18FN5O5/c18-10-3-1-2-9(4-10)6-27-23-8-21-16-12(15(23)19)20-7-22(16)17-14(26)13(25)11(5-24)28-17/h1-4,7-8,11,13-14,17,19,24-26H,5-6H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKey
WMWHALXDZQLDMN-LSCFUAHRSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[(3-fluorophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.13702 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14430 187.9
[M+Na]+ 415.12624 197.0
[M-H]- 391.12974 191.2
[M+NH4]+ 410.17084 194.6
[M+K]+ 431.10018 186.8
[M+H-H2O]+ 375.13428 180.6
[M+HCOO]- 437.13522 201.4
[M+CH3COO]- 451.15087 209.1
[M+Na-2H]- 413.11169 189.8
[M]+ 392.13647 187.8
[M]- 392.13757 187.8
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.