CID 3011920

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

Structural Information

Molecular Formula
C17H17N5O4S2
SMILES
C1=CC=C2C(=C1)SC(S2)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)CO)O
InChI
InChI=1S/C17H17N5O4S2/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(12(24)8(5-23)25-16)26-17-27-9-3-1-2-4-10(9)28-17/h1-4,6-8,12-13,16-17,23-24H,5H2,(H2,18,19,20)/t8-,12-,13-,16-/m1/s1
InChIKey
ZJCAWVWSYKXRGX-KWDXPJCYSA-N
Compound name
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.0722 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07948 185.3
[M+Na]+ 442.06142 197.0
[M-H]- 418.06492 192.2
[M+NH4]+ 437.10602 196.8
[M+K]+ 458.03536 192.9
[M+H-H2O]+ 402.06946 182.1
[M+HCOO]- 464.07040 193.2
[M+CH3COO]- 478.08605 195.3
[M+Na-2H]- 440.04687 182.8
[M]+ 419.07165 191.1
[M]- 419.07275 191.1
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.