CID 492409

(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-(prop-1-ynylsulfanylmethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C13H15N5O3S
SMILES
CC#CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H15N5O3S/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,4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey
BVZRFAXRAGNGMS-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-ynylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.08957 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09685 170.6
[M+Na]+ 344.07879 182.6
[M-H]- 320.08229 169.5
[M+NH4]+ 339.12339 180.5
[M+K]+ 360.05273 177.4
[M+H-H2O]+ 304.08683 156.8
[M+HCOO]- 366.08777 177.1
[M+CH3COO]- 380.10342 178.7
[M+Na-2H]- 342.06424 167.8
[M]+ 321.08902 167.6
[M]- 321.09012 167.6
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.