CID 69746722

Nitrobenzyl-6-thioinosine

Structural Information

Molecular Formula
C17H17N5O6S
SMILES
C1=CC=C(C=C1)C[C@@]2([C@]([C@@H]([C@H](O2)CO)O)([N+](=O)[O-])O)N3C=NC4=C3NC=NC4=S
InChI
InChI=1S/C17H17N5O6S/c23-7-11-13(24)17(25,22(26)27)16(28-11,6-10-4-2-1-3-5-10)21-9-20-12-14(21)18-8-19-15(12)29/h1-5,8-9,11,13,23-25H,6-7H2,(H,18,19,29)/t11-,13-,16-,17-/m1/s1
InChIKey
YRDGIFPBFBQFND-MCPWVCTESA-N
Compound name
9-[(2R,3R,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

647
References

41
Patents

419.08997 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09725 185.8
[M+Na]+ 442.07919 197.1
[M+NH4]+ 437.12379 192.1
[M+K]+ 458.05313 195.0
[M-H]- 418.08269 188.5
[M+Na-2H]- 440.06464 192.0
[M]+ 419.08942 188.4
[M]- 419.09052 188.4
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