CID 3011908

Chembl2368395

Structural Information

Molecular Formula
C17H17N5O3S2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)OC4SC5=CC=CC=C5S4
InChI
InChI=1S/C17H17N5O3S2/c18-15-14-16(20-7-19-15)22(8-21-14)13-5-9(10(6-23)24-13)25-17-26-11-3-1-2-4-12(11)27-17/h1-4,7-10,13,17,23H,5-6H2,(H2,18,19,20)/t9-,10+,13+/m0/s1
InChIKey
GAEDELLTPZWITI-OPQQBVKSSA-N
Compound name
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.07727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08455 182.7
[M+Na]+ 426.06649 194.6
[M-H]- 402.06999 190.5
[M+NH4]+ 421.11109 195.4
[M+K]+ 442.04043 190.6
[M+H-H2O]+ 386.07453 178.8
[M+HCOO]- 448.07547 191.9
[M+CH3COO]- 462.09112 193.2
[M+Na-2H]- 424.05194 180.3
[M]+ 403.07672 188.3
[M]- 403.07782 188.3
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.