CID 3010097

Chembl121692

Structural Information

Molecular Formula
C9H13N5O3S
SMILES
C1=NC2=C(N1COC(CO)CO)NC(=NC2=S)N
InChI
InChI=1S/C9H13N5O3S/c10-9-12-7-6(8(18)13-9)11-3-14(7)4-17-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,18)
InChIKey
AGUPDOJSDKRWOG-UHFFFAOYSA-N
Compound name
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

271.0739 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08118 156.3
[M+Na]+ 294.06312 166.6
[M-H]- 270.06662 152.6
[M+NH4]+ 289.10772 168.7
[M+K]+ 310.03706 161.0
[M+H-H2O]+ 254.07116 149.5
[M+HCOO]- 316.07210 168.4
[M+CH3COO]- 330.08775 190.7
[M+Na-2H]- 292.04857 158.3
[M]+ 271.07335 158.6
[M]- 271.07445 158.6
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