CID 135465537

Chembl204175

Structural Information

Molecular Formula
C10H12N4O3S
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@H](S3)CO)CO
InChI
InChI=1S/C10H12N4O3S/c15-1-5-6(2-16)18-10(5)14-4-13-7-8(14)11-3-12-9(7)17/h3-6,10,15-16H,1-2H2,(H,11,12,17)/t5-,6-,10-/m1/s1
InChIKey
XJLIAEDUAQHCDT-OXOINMOOSA-N
Compound name
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

268.06302 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07030 154.2
[M+Na]+ 291.05224 163.2
[M-H]- 267.05574 153.4
[M+NH4]+ 286.09684 160.6
[M+K]+ 307.02618 160.8
[M+H-H2O]+ 251.06028 141.3
[M+HCOO]- 313.06122 164.6
[M+CH3COO]- 327.07687 163.9
[M+Na-2H]- 289.03769 155.2
[M]+ 268.06247 164.8
[M]- 268.06357 164.8
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.