CID 482770

Schembl9390842

Structural Information

Molecular Formula
C13H20N6O2S
SMILES
CCCNC1=C2C(=NC(=N1)N)N(C=N2)[C@H]3C[C@@H]([C@H](S3)CO)O
InChI
InChI=1S/C13H20N6O2S/c1-2-3-15-11-10-12(18-13(14)17-11)19(6-16-10)9-4-7(21)8(5-20)22-9/h6-9,20-21H,2-5H2,1H3,(H3,14,15,17,18)/t7-,8+,9+/m0/s1
InChIKey
ZQBUKPZOZDBCII-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-(propylamino)purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

324.13684 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14412 171.0
[M+Na]+ 347.12606 180.5
[M-H]- 323.12956 172.2
[M+NH4]+ 342.17066 183.9
[M+K]+ 363.10000 174.9
[M+H-H2O]+ 307.13410 163.7
[M+HCOO]- 369.13504 184.6
[M+CH3COO]- 383.15069 180.7
[M+Na-2H]- 345.11151 170.1
[M]+ 324.13629 172.6
[M]- 324.13739 172.6
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