CID 5274392

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

Structural Information

Molecular Formula
C17H19N6O7
SMILES
C1=CC=C(C(=C1)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)[N+](=O)[O-]
InChI
InChI=1S/C17H18N6O7/c18-15-12-16(21(7-19-12)17-14(26)13(25)11(5-24)30-17)20-8-22(15)29-6-9-3-1-2-4-10(9)23(27)28/h1-4,7-8,11,13-14,17-18,24-26H,5-6H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKey
ISYIQLFUVJPXOO-LSCFUAHRSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[(2-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

419.13153 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13881 191.0
[M+Na]+ 442.12075 196.3
[M-H]- 418.12425 195.6
[M+NH4]+ 437.16535 194.9
[M+K]+ 458.09469 183.4
[M+H-H2O]+ 402.12879 188.3
[M+HCOO]- 464.12973 205.8
[M+CH3COO]- 478.14538 208.1
[M+Na-2H]- 440.10620 197.7
[M]+ 419.13098 189.3
[M]- 419.13208 189.3
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.