CID 135399890

Chembl203613

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@H](S3)CO)CO)N=C(NC2=O)N
InChI
InChI=1S/C10H13N5O3S/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-4(1-16)5(2-17)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,9-/m1/s1
InChIKey
SRIBDWKHFXGQEJ-UDJQAZALSA-N
Compound name
2-amino-9-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.0739 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.081176 160.9
[M+Na]+ 306.063118 169.4
[M-H]- 282.066624 159.9
[M+NH4]+ 301.107723 166.3
[M+K]+ 322.037058 166.8
[M+H-H2O]+ 266.071160 147.5
[M+HCOO]- 328.072101 171.4
[M+CH3COO]- 342.087751 196.7
[M+Na-2H]- 304.048566 160.7
[M]+ 283.07335142 170.2
[M]- 283.07444858 170.2
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

No patent data available for this compound.