CID 512658

Chembl324105

Structural Information

Molecular Formula
C12H13N5O2
SMILES
C=CC1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C12H13N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2-5,7,9-10,18-19H,1H2,(H2,13,14,15)/t7-,9-,10+/m1/s1
InChIKey
YKUNBPPXCQOZQI-QNSHHTMESA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.10693 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11421 158.1
[M+Na]+ 282.09615 169.6
[M-H]- 258.09965 159.7
[M+NH4]+ 277.14075 173.0
[M+K]+ 298.07009 164.0
[M+H-H2O]+ 242.10419 150.1
[M+HCOO]- 304.10513 177.3
[M+CH3COO]- 318.12078 169.7
[M+Na-2H]- 280.08160 159.7
[M]+ 259.10638 158.0
[M]- 259.10748 158.0
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.