CID 482774

Schembl9171041

Structural Information

Molecular Formula
C13H20N6O2S
SMILES
CCN(C)C1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](S3)CO)O)N
InChI
InChI=1S/C13H20N6O2S/c1-3-18(2)11-10-12(17-13(14)16-11)19(6-15-10)9-4-7(21)8(5-20)22-9/h6-9,20-21H,3-5H2,1-2H3,(H2,14,16,17)/t7-,8+,9+/m0/s1
InChIKey
SZTQIINOWFXPOD-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

324.13684 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14412 172.3
[M+Na]+ 347.12606 181.8
[M-H]- 323.12956 174.9
[M+NH4]+ 342.17066 185.7
[M+K]+ 363.10000 177.6
[M+H-H2O]+ 307.13410 164.9
[M+HCOO]- 369.13504 186.3
[M+CH3COO]- 383.15069 182.5
[M+Na-2H]- 345.11151 170.6
[M]+ 324.13629 175.1
[M]- 324.13739 175.1
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

patents stripe