CID 167321

15648-76-7

Structural Information

Molecular Formula
C12H18N5O3S
SMILES
C[S+](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8-,9-,12-/m1/s1
InChIKey
DVNIRPKXKMIDQU-WOUKDFQISA-N
Compound name
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

312.11304 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12032 165.6
[M+Na]+ 335.10226 177.3
[M+NH4]+ 330.14686 172.0
[M+K]+ 351.07620 177.2
[M-H]- 311.10576 168.6
[M+Na-2H]- 333.08771 168.0
[M]+ 312.11249 168.5
[M]- 312.11359 168.5
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