CID 25202364

5135-33-1

Structural Information

Molecular Formula
C13H19N5O3S
SMILES
CCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey
IVGJMPBYPXLAAV-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(propylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

325.12085 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12813 173.0
[M+Na]+ 348.11007 183.3
[M-H]- 324.11357 174.7
[M+NH4]+ 343.15467 184.8
[M+K]+ 364.08401 179.2
[M+H-H2O]+ 308.11811 166.1
[M+HCOO]- 370.11905 184.9
[M+CH3COO]- 384.13470 183.1
[M+Na-2H]- 346.09552 171.2
[M]+ 325.12030 177.0
[M]- 325.12140 177.0
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