CID 5274378

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

Structural Information

Molecular Formula
C17H18F2N5O5
SMILES
C1=CC(=C(C=C1F)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/C17H17F2N5O5/c18-9-2-1-8(10(19)3-9)5-28-24-7-22-16-12(15(24)20)21-6-23(16)17-14(27)13(26)11(4-25)29-17/h1-3,6-7,11,13-14,17,20,25-27H,4-5H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKey
CGNYGBXYRGGCQT-LSCFUAHRSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[(2,4-difluorophenyl)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

410.1276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.13488 191.5
[M+Na]+ 433.11682 201.4
[M-H]- 409.12032 193.9
[M+NH4]+ 428.16142 197.7
[M+K]+ 449.09076 190.8
[M+H-H2O]+ 393.12486 183.6
[M+HCOO]- 455.12580 203.9
[M+CH3COO]- 469.14145 213.0
[M+Na-2H]- 431.10227 192.1
[M]+ 410.12705 190.9
[M]- 410.12815 190.9
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.