CID 3010096

Chembl120612

Structural Information

Molecular Formula
C13H17N5O5S
SMILES
CC(=O)OCC(COC(=O)C)OCN1C=NC2=C1NC(=NC2=S)N
InChI
InChI=1S/C13H17N5O5S/c1-7(19)21-3-9(4-22-8(2)20)23-6-18-5-15-10-11(18)16-13(14)17-12(10)24/h5,9H,3-4,6H2,1-2H3,(H3,14,16,17,24)
InChIKey
DRNOLAFSZXSWOW-UHFFFAOYSA-N
Compound name
[3-acetyloxy-2-[(2-amino-6-sulfanylidene-3H-purin-9-yl)methoxy]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.09503 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10231 178.0
[M+Na]+ 378.08425 186.6
[M-H]- 354.08775 176.6
[M+NH4]+ 373.12885 187.8
[M+K]+ 394.05819 183.1
[M+H-H2O]+ 338.09229 170.1
[M+HCOO]- 400.09323 190.4
[M+CH3COO]- 414.10888 210.3
[M+Na-2H]- 376.06970 177.4
[M]+ 355.09448 185.1
[M]- 355.09558 185.1
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.