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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.