CID 5274398

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

Structural Information

Molecular Formula
C18H21N6O8
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])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/C18H20N6O8/c1-30-11-3-2-10(24(28)29)4-9(11)6-31-23-8-21-17-13(16(23)19)20-7-22(17)18-15(27)14(26)12(5-25)32-18/h2-4,7-8,12,14-15,18-19,25-27H,5-6H2,1H3/p+1/t12-,14-,15-,18-/m1/s1
InChIKey
ATLOGYQHIAYHGF-SCFUHWHPSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[(2-methoxy-5-nitrophenyl)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

449.1421 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14938 198.7
[M+Na]+ 472.13132 203.7
[M-H]- 448.13482 203.5
[M+NH4]+ 467.17592 201.4
[M+K]+ 488.10526 191.5
[M+H-H2O]+ 432.13936 195.9
[M+HCOO]- 494.14030 213.1
[M+CH3COO]- 508.15595 214.6
[M+Na-2H]- 470.11677 204.8
[M]+ 449.14155 198.9
[M]- 449.14265 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.