CID 135446946

6h-purin-6-one, 9-[2-o-(1,3-benzodithiol-2-yl)-b-d-ribofuranosyl]-1,9-dihydro-

Structural Information

Molecular Formula
C17H16N4O5S2
SMILES
C1=CC=C2C(=C1)SC(S2)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C4N=CNC5=O)CO)O
InChI
InChI=1S/C17H16N4O5S2/c22-5-8-12(23)13(26-17-27-9-3-1-2-4-10(9)28-17)16(25-8)21-7-20-11-14(21)18-6-19-15(11)24/h1-4,6-8,12-13,16-17,22-23H,5H2,(H,18,19,24)/t8-,12-,13-,16-/m1/s1
InChIKey
OQBDXPVAFOFYEB-KWDXPJCYSA-N
Compound name
9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.0562 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06348 186.9
[M+Na]+ 443.04542 198.8
[M-H]- 419.04892 193.0
[M+NH4]+ 438.09002 198.0
[M+K]+ 459.01936 194.5
[M+H-H2O]+ 403.05346 184.2
[M+HCOO]- 465.05440 193.2
[M+CH3COO]- 479.07005 196.6
[M+Na-2H]- 441.03087 183.7
[M]+ 420.05565 193.1
[M]- 420.05675 193.1
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.