CID 482776

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

Structural Information

Molecular Formula
C15H22N6O2S
SMILES
C1CCN(CC1)C2=NC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](S4)CO)O)N
InChI
InChI=1S/C15H22N6O2S/c16-15-18-13(20-4-2-1-3-5-20)12-14(19-15)21(8-17-12)11-6-9(23)10(7-22)24-11/h8-11,22-23H,1-7H2,(H2,16,18,19)/t9-,10+,11+/m0/s1
InChIKey
VJEYMYWPZPTKNZ-HBNTYKKESA-N
Compound name
(2R,3S,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1525 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15978 178.9
[M+Na]+ 373.14172 186.9
[M-H]- 349.14522 181.1
[M+NH4]+ 368.18632 189.0
[M+K]+ 389.11566 180.9
[M+H-H2O]+ 333.14976 170.6
[M+HCOO]- 395.15070 186.9
[M+CH3COO]- 409.16635 187.0
[M+Na-2H]- 371.12717 175.1
[M]+ 350.15195 176.0
[M]- 350.15305 176.0
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

No patent data available for this compound.