CID 3956233

6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1h-purine-2-thione

Structural Information

Molecular Formula
C10H13N5O4S
SMILES
C1=NC2=C(NC(=S)N=C2N1C3C(C(C(O3)CO)O)O)N
InChI
InChI=1S/C10H13N5O4S/c11-7-4-8(14-10(20)13-7)15(2-12-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)
InChIKey
LTESOZAUMTUKQX-UHFFFAOYSA-N
Compound name
6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

747
Patents

299.06882 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07610 164.6
[M+Na]+ 322.05804 176.1
[M-H]- 298.06154 164.6
[M+NH4]+ 317.10264 176.1
[M+K]+ 338.03198 171.0
[M+H-H2O]+ 282.06608 159.1
[M+HCOO]- 344.06702 174.8
[M+CH3COO]- 358.08267 174.7
[M+Na-2H]- 320.04349 162.9
[M]+ 299.06827 165.3
[M]- 299.06937 165.3
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.