CID 482777

2-amino-9-(2-deoxy-4-thio-beta-d-erythropentofuranosyl)-6-(1-pyrrolidinyl)-9h-purine

Structural Information

Molecular Formula
C14H20N6O2S
SMILES
C1CCN(C1)C2=NC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](S4)CO)O)N
InChI
InChI=1S/C14H20N6O2S/c15-14-17-12(19-3-1-2-4-19)11-13(18-14)20(7-16-11)10-5-8(22)9(6-21)23-10/h7-10,21-22H,1-6H2,(H2,15,17,18)/t8-,9+,10+/m0/s1
InChIKey
STEDNUCJLVJHEM-IVZWLZJFSA-N
Compound name
(2R,3S,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.13684 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14412 174.3
[M+Na]+ 359.12606 183.7
[M-H]- 335.12956 177.9
[M+NH4]+ 354.17066 187.1
[M+K]+ 375.10000 178.9
[M+H-H2O]+ 319.13410 167.2
[M+HCOO]- 381.13504 185.2
[M+CH3COO]- 395.15069 183.8
[M+Na-2H]- 357.11151 169.1
[M]+ 336.13629 173.7
[M]- 336.13739 173.7
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.