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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.