CID 135511145

4'-ethynyl-6-chloro-2'-deoxyguanosine

Structural Information

Molecular Formula
C12H12ClN5O5
SMILES
C#CC1([C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2Cl)O)O)CO
InChI
InChI=1S/C12H12ClN5O5/c1-2-12(3-19)6(21)5(20)9(23-12)18-7-4(15-10(18)13)8(22)17-11(14)16-7/h1,5-6,9,19-21H,3H2,(H3,14,16,17,22)/t5-,6+,9-,12?/m1/s1
InChIKey
TUHZLZVMUWULSY-MXNNQJACSA-N
Compound name
2-amino-8-chloro-9-[(2R,3R,4S)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0527 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05998 171.2
[M+Na]+ 364.04192 184.6
[M-H]- 340.04542 168.2
[M+NH4]+ 359.08652 180.8
[M+K]+ 380.01586 177.7
[M+H-H2O]+ 324.04996 158.3
[M+HCOO]- 386.05090 175.6
[M+CH3COO]- 400.06655 178.9
[M+Na-2H]- 362.02737 170.1
[M]+ 341.05215 167.0
[M]- 341.05325 167.0
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.