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]+ 284.08118 160.9
[M+Na]+ 306.06312 169.4
[M-H]- 282.06662 159.9
[M+NH4]+ 301.10772 166.3
[M+K]+ 322.03706 166.8
[M+H-H2O]+ 266.07116 147.5
[M+HCOO]- 328.07210 171.4
[M+CH3COO]- 342.08775 196.7
[M+Na-2H]- 304.04857 160.7
[M]+ 283.07335 170.2
[M]- 283.07445 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.