CID 5274404

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

Structural Information

Molecular Formula
C17H19FN5O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C[N+](=C3N)OCC4=CC=CC=C4F)CO)O
InChI
InChI=1S/C17H18FN5O4/c18-11-4-2-1-3-10(11)7-26-23-9-21-17-15(16(23)19)20-8-22(17)14-5-12(25)13(6-24)27-14/h1-4,8-9,12-14,19,24-25H,5-7H2/p+1/t12-,13+,14+/m0/s1
InChIKey
NRCOOEJGDVXVFC-BFHYXJOUSA-O
Compound name
(2R,3S,5R)-5-[6-amino-1-[(2-fluorophenyl)methoxy]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.14212 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14940 184.7
[M+Na]+ 399.13134 193.7
[M-H]- 375.13484 188.8
[M+NH4]+ 394.17594 192.6
[M+K]+ 415.10528 183.5
[M+H-H2O]+ 359.13938 176.9
[M+HCOO]- 421.14032 199.6
[M+CH3COO]- 435.15597 207.5
[M+Na-2H]- 397.11679 187.3
[M]+ 376.14157 184.5
[M]- 376.14267 184.5
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.