CID 135419222

Chembl424628

Structural Information

Molecular Formula
C9H11N5O3Se
SMILES
C1[C@@H](O[C@@H]([Se]1)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H11N5O3Se/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-18-5(1-15)17-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5+/m1/s1
InChIKey
IRIJDMFYNHCYLC-UHNVWZDZSA-N
Compound name
2-amino-9-[(2S,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.00272 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.01000 164.8
[M+Na]+ 339.99194 174.7
[M-H]- 315.99544 165.9
[M+NH4]+ 335.03654 177.6
[M+K]+ 355.96588 170.8
[M+H-H2O]+ 299.99998 156.1
[M+HCOO]- 362.00092 181.7
[M+CH3COO]- 376.01657 175.3
[M+Na-2H]- 337.97739 166.3
[M]+ 317.00217 164.1
[M]- 317.00327 164.1
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.