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

literature stripe

Patent stripe

patents stripe