CID 135453973

Chembl305299

Structural Information

Molecular Formula
C10H13N5O4S
SMILES
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](S3)CO)O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9-/m1/s1
InChIKey
YMZKESWXOOXHIW-FJFJXFQQSA-N
Compound name
2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

299.06882 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07610 163.4
[M+Na]+ 322.05804 174.6
[M-H]- 298.06154 162.8
[M+NH4]+ 317.10264 176.2
[M+K]+ 338.03198 168.8
[M+H-H2O]+ 282.06608 157.8
[M+HCOO]- 344.06702 174.4
[M+CH3COO]- 358.08267 173.4
[M+Na-2H]- 320.04349 161.7
[M]+ 299.06827 163.6
[M]- 299.06937 163.6
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.