CID 162449

41094-07-9

Structural Information

Molecular Formula
C17H18N6O7S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CSC2=NC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)O
InChI
InChI=1S/C17H18N6O7S/c18-17-20-14-11(19-6-22(14)16-13(27)12(26)10(4-24)30-16)15(21-17)31-5-7-3-8(23(28)29)1-2-9(7)25/h1-3,6,10,12-13,16,24-27H,4-5H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey
JXIKYSYYTDTHBG-XNIJJKJLSA-N
Compound name
(2R,3R,4S,5R)-2-[2-amino-6-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

21
Patents

450.09576 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.10304 198.4
[M+Na]+ 473.08498 208.4
[M+NH4]+ 468.12958 200.9
[M+K]+ 489.05892 211.4
[M-H]- 449.08848 201.4
[M+Na-2H]- 471.07043 199.3
[M]+ 450.09521 200.4
[M]- 450.09631 200.4
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

patents stripe