CID 510947

5'-s-ethynyl-5'-thio-adenosine

Structural Information

Molecular Formula
C12H13N5O3S
SMILES
C#CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H13N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h1,4-6,8-9,12,18-19H,3H2,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
CJSBNVISPGBPAD-WOUKDFQISA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethynylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.0739 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08118 166.6
[M+Na]+ 330.06312 178.9
[M-H]- 306.06662 165.7
[M+NH4]+ 325.10772 176.9
[M+K]+ 346.03706 174.0
[M+H-H2O]+ 290.07116 153.0
[M+HCOO]- 352.07210 173.4
[M+CH3COO]- 366.08775 175.1
[M+Na-2H]- 328.04857 164.2
[M]+ 307.07335 163.4
[M]- 307.07445 163.4
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.