CID 3009578

Chembl61741

Structural Information

Molecular Formula
C17H16Cl2N4O4S
SMILES
C1=CC(=C(C=C1Cl)Cl)CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H16Cl2N4O4S/c18-9-2-1-8(10(19)3-9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1
InChIKey
SOBIQASFWVQIRM-LSCFUAHRSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

442.02692 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03420 195.3
[M+Na]+ 465.01614 207.3
[M-H]- 441.01964 199.4
[M+NH4]+ 460.06074 203.5
[M+K]+ 480.99008 201.0
[M+H-H2O]+ 425.02418 188.8
[M+HCOO]- 487.02512 195.8
[M+CH3COO]- 501.04077 203.9
[M+Na-2H]- 463.00159 191.2
[M]+ 442.02637 203.0
[M]- 442.02747 203.0
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.