CID 10615718

6-amino-9-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7h-purine-8(9h)-thione

Structural Information

Molecular Formula
C10H13N5O4S
SMILES
C1=NC(=C2C(=N1)N(C(=S)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13)/t3-,5-,6-,9-/m1/s1
InChIKey
QILZVYQRHGBEAR-UUOKFMHZSA-N
Compound name
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

299.06882 Da
Monoisotopic Mass

-1.9
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

literature stripe

Patent stripe

patents stripe