CID 482772

2-amino-9-(2-deoxy-4-thio-beta-d-erythro-pentofuranosyl)-6-(isopropylamino)-9h-purine

Structural Information

Molecular Formula
C13H20N6O2S
SMILES
CC(C)NC1=C2C(=NC(=N1)N)N(C=N2)[C@H]3C[C@@H]([C@H](S3)CO)O
InChI
InChI=1S/C13H20N6O2S/c1-6(2)16-11-10-12(18-13(14)17-11)19(5-15-10)9-3-7(21)8(4-20)22-9/h5-9,20-21H,3-4H2,1-2H3,(H3,14,16,17,18)/t7-,8+,9+/m0/s1
InChIKey
ZGFIJNDJAMIYRB-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-(propan-2-ylamino)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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14412 171.9
[M+Na]+ 347.12606 181.0
[M-H]- 323.12956 173.3
[M+NH4]+ 342.17066 184.7
[M+K]+ 363.10000 176.1
[M+H-H2O]+ 307.13410 164.8
[M+HCOO]- 369.13504 184.5
[M+CH3COO]- 383.15069 181.5
[M+Na-2H]- 345.11151 170.0
[M]+ 324.13629 173.0
[M]- 324.13739 173.0
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

patents stripe