CID 135504147

Chembl78836

Structural Information

Molecular Formula
C12H15N5O4
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C2N=C(NC3=O)N)O)O)CCO
InChI
InChI=1S/C12H15N5O4/c13-12-15-10-7(11(21)16-12)14-4-17(10)6-3-5(1-2-18)8(19)9(6)20/h3-4,6,8-9,18-20H,1-2H2,(H3,13,15,16,21)/t6-,8-,9+/m1/s1
InChIKey
KPOCIJJJAHMMFX-VDAHYXPESA-N
Compound name
2-amino-9-[(1R,4R,5S)-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1124 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11968 164.6
[M+Na]+ 316.10162 175.4
[M-H]- 292.10512 164.1
[M+NH4]+ 311.14622 176.8
[M+K]+ 332.07556 169.7
[M+H-H2O]+ 276.10966 157.2
[M+HCOO]- 338.11060 181.0
[M+CH3COO]- 352.12625 174.7
[M+Na-2H]- 314.08707 165.0
[M]+ 293.11185 164.1
[M]- 293.11295 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.