CID 135457302

8-thioguanosine

Structural Information

Molecular Formula
C10H13N5O5S
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=S)O)O)O
InChI
InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1
InChIKey
KZELNMSPWPFAEB-UMMCILCDSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

937
Patents

315.06375 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07103 168.7
[M+Na]+ 338.05297 180.2
[M-H]- 314.05647 167.7
[M+NH4]+ 333.09757 178.8
[M+K]+ 354.02691 174.4
[M+H-H2O]+ 298.06101 163.5
[M+HCOO]- 360.06195 177.5
[M+CH3COO]- 374.07760 178.0
[M+Na-2H]- 336.03842 166.1
[M]+ 315.06320 168.7
[M]- 315.06430 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.